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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:13:36 UTC

Update Date

2021-09-26 22:58:08 UTC

HMDB ID

HMDB0248055

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid

Description

(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112103132D          

 31 33  0  0  0  0            999 V2000
   -5.7612   -8.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461   -8.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -8.2351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022   -8.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172   -9.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -9.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528  -10.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733  -10.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582   -9.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2226   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076   -8.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088  -11.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106   -7.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -7.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -6.3837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -5.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -5.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -6.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0248055
     RDKit          3D
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiaz...
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.5692    3.5164    0.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    2.1984    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0100   -0.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    0.7642   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -0.3449   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.1351    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228   -1.1650    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    1.1099    0.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -1.9990   -1.0906 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -1.8145   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.6550   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.5101   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.3591   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -1.2028   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.0853   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.1308    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -1.0244    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.0860    2.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.8552    1.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.7425    2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    0.6339    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    1.4528    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.8425    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    1.7038    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    2.4041   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7080    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.5112    1.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -1.7681    3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.3378    0.2001 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -0.5270   -2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.5924   -2.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    4.2784    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063    3.7174    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460    1.2317    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -2.6476   -2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.7159   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -2.4857   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -2.3101   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.5526   -2.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -1.1780   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -0.9535   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.8405    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -1.0890    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    0.5752    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    1.1906    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    2.4163    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    0.9902    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    1.8055   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709   -1.6005    4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.4236   -3.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.6516   -3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.3530   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 26 28  1  0
 16 29  1  0
 10 30  1  0
 30 31  1  0
  8  2  1  0
 29 13  1  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 28 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
M  END

  Mrv1652309112103132D          

 31 33  0  0  0  0            999 V2000
   -5.7612   -8.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461   -8.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -8.2351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022   -8.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172   -9.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -9.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528  -10.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733  -10.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582   -9.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2226   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076   -8.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088  -11.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106   -7.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -7.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -6.3837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -5.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -5.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -6.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248055

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(SC(CCC3=CC=C(S3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)

> <INCHI_KEY>
HHKAOUMVRGSKLS-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O6S2

> <MOLECULAR_WEIGHT>
467.52

> <EXACT_MASS>
467.093325764

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.646901982440745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(2-{2-amino-4-oxo-3H,4H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazin-6-yl}ethyl)thiophen-2-yl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.673286899

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.399668509058787

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.665940771163007

> <JCHEM_PKA_STRONGEST_BASIC>
0.6277562826209255

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
122.62169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-(2-{2-amino-4-oxo-3H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazin-6-yl}ethyl)thiophen-2-yl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248055
     RDKit          3D
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiaz...
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.5692    3.5164    0.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    2.1984    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0100   -0.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    0.7642   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -0.3449   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.1351    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228   -1.1650    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    1.1099    0.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -1.9990   -1.0906 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -1.8145   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.6550   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.5101   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.3591   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -1.2028   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.0853   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.1308    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -1.0244    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.0860    2.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.8552    1.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.7425    2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    0.6339    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    1.4528    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.8425    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    1.7038    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    2.4041   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7080    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.5112    1.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -1.7681    3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.3378    0.2001 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -0.5270   -2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.5924   -2.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    4.2784    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063    3.7174    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460    1.2317    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -2.6476   -2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.7159   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -2.4857   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -2.3101   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.5526   -2.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -1.1780   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -0.9535   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.8405    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -1.0890    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    0.5752    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    1.1906    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    2.4163    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    0.9902    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    1.8055   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709   -1.6005    4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.4236   -3.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.6516   -3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.3530   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 26 28  1  0
 16 29  1  0
 10 30  1  0
 30 31  1  0
  8  2  1  0
 29 13  1  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 28 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.754 -16.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.659 -15.211   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0     -13.191 -15.372   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0     -13.817 -16.779   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.912 -18.025   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -11.381 -17.864   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0     -13.539 -19.432   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -15.070 -19.593   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -15.975 -18.347   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -15.349 -16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -16.254 -15.694   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0     -15.696 -21.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -11.033 -13.804   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.501 -13.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.875 -12.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.645 -10.903   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.615  -9.758   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.208 -10.385   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0      -7.369 -11.916   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      -5.874  -9.615   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.874  -8.075   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -4.540 -10.385   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.207  -9.615   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.873 -10.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.539  -9.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.794 -10.385   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.128  -9.615   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.794 -11.925   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.207  -8.075   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.873  -7.305   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.540  -7.305   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0248055
HETATM    1  N1  UNL     1       6.569   3.516   0.863  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.249   2.198   0.387  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.350   2.010  -0.590  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.037   0.764  -1.052  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.648  -0.345  -0.513  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.576  -0.135   0.498  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.123  -1.165   0.975  1.00  0.00           O  
HETATM    8  N3  UNL     1       6.841   1.110   0.907  1.00  0.00           N  
HETATM    9  S1  UNL     1       5.262  -1.999  -1.091  1.00  0.00           S  
HETATM   10  C5  UNL     1       3.813  -1.814  -2.191  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.552  -1.655  -1.377  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.390  -1.510  -2.299  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.135  -1.359  -1.490  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.140  -1.203  -1.953  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.114  -1.085  -1.044  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.758  -1.131   0.278  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.638  -1.024   1.464  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.135  -1.086   2.592  1.00  0.00           O  
HETATM   19  N4  UNL     1      -4.033  -0.855   1.277  1.00  0.00           N  
HETATM   20  C13 UNL     1      -4.969  -0.743   2.326  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.399   0.634   2.648  1.00  0.00           C  
HETATM   22  C15 UNL     1      -6.041   1.453   1.602  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.216   1.842   0.451  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.983   1.704   0.424  1.00  0.00           O  
HETATM   25  O4  UNL     1      -5.799   2.404  -0.702  1.00  0.00           O  
HETATM   26  C17 UNL     1      -6.090  -1.708   2.213  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.118  -2.511   1.238  1.00  0.00           O  
HETATM   28  O6  UNL     1      -7.117  -1.768   3.137  1.00  0.00           O  
HETATM   29  S2  UNL     1      -0.062  -1.338   0.200  1.00  0.00           S  
HETATM   30  C18 UNL     1       4.082  -0.527  -2.980  1.00  0.00           C  
HETATM   31  N5  UNL     1       4.082   0.592  -2.087  1.00  0.00           N  
HETATM   32  H1  UNL     1       5.912   4.278   0.625  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.406   3.717   1.415  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.546   1.232   1.671  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.685  -2.648  -2.878  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.700  -0.716  -0.772  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.422  -2.486  -0.668  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.290  -2.310  -3.026  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.538  -0.553  -2.877  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.331  -1.178  -3.045  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.189  -0.954  -1.303  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.432  -0.841   0.289  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.408  -1.089   3.270  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.024   0.575   3.576  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.475   1.191   2.983  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.372   2.416   2.109  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.981   0.990   1.193  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.261   1.805  -1.374  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.871  -1.601   4.114  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.332  -0.424  -3.763  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.072  -0.652  -3.480  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.345   1.353  -2.172  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   31
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   34
CONECT    9   10
CONECT   10   11   30   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   14   29
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   29
CONECT   17   18   18   19
CONECT   19   20   42
CONECT   20   21   26   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   24   25
CONECT   25   48
CONECT   26   27   27   28
CONECT   28   49
CONECT   30   31   50   51
CONECT   31   52
END

HMDB0248055
     RDKit          3D
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiaz...
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.5692    3.5164    0.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    2.1984    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0100   -0.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    0.7642   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -0.3449   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.1351    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228   -1.1650    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    1.1099    0.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -1.9990   -1.0906 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -1.8145   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -1.6550   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.5101   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.3591   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -1.2028   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.0853   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.1308    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -1.0244    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.0860    2.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.8552    1.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.7425    2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    0.6339    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0406    1.4528    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.8425    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    1.7038    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    2.4041   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7080    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.5112    1.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -1.7681    3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.3378    0.2001 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -0.5270   -2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.5924   -2.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    4.2784    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063    3.7174    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460    1.2317    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -2.6476   -2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.7159   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -2.4857   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -2.3101   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.5526   -2.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -1.1780   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -0.9535   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.8405    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -1.0890    3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    0.5752    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747    1.1906    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    2.4163    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    0.9902    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    1.8055   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709   -1.6005    4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.4236   -3.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.6516   -3.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.3530   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 26 28  1  0
 16 29  1  0
 10 30  1  0
 30 31  1  0
  8  2  1  0
 29 13  1  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 28 49  1  0
 30 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate	Generator

Chemical Formula

C₁₈H₂₁N₅O₆S₂

Average Molecular Weight

467.52

Monoisotopic Molecular Weight

467.093325764

IUPAC Name

2-{[5-(2-{2-amino-4-oxo-3H,4H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazin-6-yl}ethyl)thiophen-2-yl]formamido}pentanedioic acid

Traditional Name

2-{[5-(2-{2-amino-4-oxo-3H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazin-6-yl}ethyl)thiophen-2-yl]formamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(SC(CCC3=CC=C(S3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1

InChI Identifier

InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)

InChI Key

HHKAOUMVRGSKLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
2-heteroaryl carboxamide
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
Aryl thioether
Pyrimidone
Aminopyrimidine
Alkylarylthioether
2,5-disubstituted thiophene
Dicarboxylic acid or derivatives
Para-thiazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Thiophene
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Thioether
Organoheterocyclic compound
Azacycle
Carboxylic acid
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.19	ALOGPS
logP	0.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	0.63	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.62 m³·mol⁻¹	ChemAxon
Polarizability	45.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.957	30932474
DeepCCS	[M-H]-	196.599	30932474
DeepCCS	[M-2H]-	230.789	30932474
DeepCCS	[M+Na]+	206.922	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid	NC1=NC2=C(SC(CCC3=CC=C(S3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1	5911.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid	NC1=NC2=C(SC(CCC3=CC=C(S3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1	4016.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid	NC1=NC2=C(SC(CCC3=CC=C(S3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1	4847.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4436.5	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4085.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)[NH]1	6472.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4359.5	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4021.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	6469.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O	4341.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O	4067.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O	6394.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4430.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4113.0	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	6247.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4480.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4077.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	6352.0	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #14	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4405.5	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #14	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4117.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #14	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	6455.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4325.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4155.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	6107.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4199.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4214.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	6084.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4370.4	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	3988.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	6396.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1	4335.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1	4028.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1	6288.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #19	C[Si](C)(C)N(C1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	4554.4	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #19	C[Si](C)(C)N(C1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	4178.0	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #19	C[Si](C)(C)N(C1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	6347.7	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4357.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4123.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	6281.4	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #20	C[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	4423.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #20	C[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	4168.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #20	C[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	6292.7	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #21	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4382.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #21	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4209.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #21	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	6024.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #22	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4457.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #22	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4143.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #22	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	6390.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4453.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4198.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	6111.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #24	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4296.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #24	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4220.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #24	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	6139.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #25	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N)N([Si](C)(C)C)C2=O	4306.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #25	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N)N([Si](C)(C)C)C2=O	4089.9	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #25	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N)N([Si](C)(C)C)C2=O	6297.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)C(=O)O[Si](C)(C)C	4218.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)C(=O)O[Si](C)(C)C	4176.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)C(=O)O[Si](C)(C)C	6165.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C	4421.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C	3956.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C	6470.4	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4440.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4167.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	6357.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C	4495.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C	4137.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C	6460.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4379.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4156.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	6524.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4329.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4211.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)[NH]1	6207.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4171.5	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4249.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	6154.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4377.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4147.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	5826.7	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4434.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4199.6	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	5863.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4375.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4150.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	5977.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4365.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4202.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	5743.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4222.5	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4235.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	5767.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4209.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4115.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	6019.0	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4354.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4177.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5805.0	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4288.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4207.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	5552.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4418.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4152.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	5769.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4390.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4115.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	5921.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #19	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4351.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #19	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4159.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #19	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	5657.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4388.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4083.6	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	5935.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #20	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4246.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #20	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4204.9	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #20	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	5714.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4244.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4087.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	5956.4	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #22	C[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	4416.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #22	C[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	4202.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #22	C[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	5807.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #23	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4435.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #23	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4248.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #23	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5630.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #24	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4272.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #24	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4264.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #24	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	5583.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #25	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4346.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #25	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4218.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #25	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	5680.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4343.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	4132.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)[NH]1	6022.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4252.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4168.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	5721.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4111.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	4226.0	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C	5819.0	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4302.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4006.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	6088.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C	4235.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C	4048.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C	6031.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4338.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4207.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5863.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4286.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4250.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	5641.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4307.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4200.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5413.0	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4352.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	4262.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O	5282.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4271.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4210.9	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	5352.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4213.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4271.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5202.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4367.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4186.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5379.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4350.4	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	4220.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1	5211.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4292.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4182.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	5306.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #16	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4348.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #16	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4282.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #16	C[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)S2)SC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5259.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4230.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4230.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	5193.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4365.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4157.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	5370.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4317.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	4108.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C	5529.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4282.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4144.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	5291.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4172.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	4203.9	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)[NH]1	5340.7	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4168.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	4091.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N)=N3)S1)[Si](C)(C)C	5724.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4192.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4301.6	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5249.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4348.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4215.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5427.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4168.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4275.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4835.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4317.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4193.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	5006.7	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4297.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4217.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)C(=O)O[Si](C)(C)C	4863.4	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4233.4	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4160.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)S3)CN2[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4959.7	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4286.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4283.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4930.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4310.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4257.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N3)S1)[Si](C)(C)C	4890.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	4938.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	4675.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	6213.0	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4990.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4521.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)[Si](C)(C)C(C)(C)C	6171.4	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)C(=O)O	4955.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)C(=O)O	4586.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)C(=O)O	6168.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1	4981.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1	4637.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1	5998.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	5064.5	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	4613.6	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	6069.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	4973.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	4670.0	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	6201.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4828.1	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4702.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	5964.4	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4789.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4713.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	5958.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4998.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4494.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)[Si](C)(C)C(C)(C)C	6126.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1	4942.9	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1	4534.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1	6096.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5089.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4654.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6034.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4918.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4645.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	6047.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	4988.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	4663.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1)C(CCC(=O)O)C(=O)O	6019.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	4898.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	4702.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N1CC(CCC2=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S2)SC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	5864.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	5081.0	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	4635.3	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	6094.8	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5033.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4691.2	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	5922.1	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4856.6	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4731.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	5991.6	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S2)SC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	4938.7	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S2)SC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	4567.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1CC(CCC2=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)S2)SC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	6106.5	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)C(=O)O[Si](C)(C)C(C)(C)C	4781.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)C(=O)O[Si](C)(C)C(C)(C)C	4704.6	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)C(=O)O[Si](C)(C)C(C)(C)C	6007.3	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C(C)(C)C	4980.3	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C(C)(C)C	4491.8	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N3)S1)C(=O)O[Si](C)(C)C(C)(C)C	6172.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1)C(=O)O	4991.4	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1)C(=O)O	4693.5	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(CCC2CNC3=C(S2)C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)S1)C(=O)O	6070.4	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	5064.4	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	4667.4	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)S3)CN2)C(=O)N1[Si](C)(C)C(C)(C)C	6138.9	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	4955.2	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	4705.6	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)S3)CN2)C(=O)[NH]1	6241.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4844.8	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4755.7	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(SC(CCC3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)S3)CN2[Si](C)(C)C(C)(C)C)C(=O)[NH]1	6033.2	Standard polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4781.5	Semi standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	4739.1	Standard non polar	33892256
(2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(CCC2CN([Si](C)(C)C(C)(C)C)C3=C(S2)C(=O)[NH]C(N)=N3)S1)[Si](C)(C)C(C)(C)C	6002.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5694800000-ac889b71cbcd1e6c4000	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid 10V, Positive-QTOF	splash10-01b9-0003900000-fd9db9de99930c1c9fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid 20V, Positive-QTOF	splash10-00dr-1009100000-8f36c4e57a3d6d90277b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid 40V, Positive-QTOF	splash10-007c-4498000000-d09acfdb8d490e0bf42e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid 10V, Negative-QTOF	splash10-0gba-0000900000-27b73a2989935a091a5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid 20V, Negative-QTOF	splash10-0uyl-2412900000-621a4371b061ed1b32f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid 40V, Negative-QTOF	splash10-000x-6690000000-40a55c2e74c3869b8498	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8565295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10389853

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid (HMDB0248055)

MOL for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D MOL for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D SDF for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D-SDF for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

PDB for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D PDB for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

SMILES for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

INCHI for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

Structure for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

3D Structure for HMDB0248055 ((2S)-2-[[5-[2-[(6S)-2-Amino-4-oxo-1,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra