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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:17:31 UTC

Update Date

2021-09-26 22:53:31 UTC

HMDB ID

HMDB0245197

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Mesatp

Description

2-Mesatp belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on 2-Mesatp. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-mesatp is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Mesatp 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

  Mrv1533004241522462D          

 33 35  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END

HMDB0245197
     RDKit          3D
2-Mesatp
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.7297    4.4518   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    3.5476   -0.7770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.8727   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.4822    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    0.2459    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.1862    1.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.6297    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -1.9037    1.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -2.2957    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.2680    0.2850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.3762   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.3346   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.8140   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -1.1800   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.0999   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -0.5101    0.1805 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4830   -1.9246    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -0.3525   -0.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.5327    1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    0.5798    1.5191 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0692    1.4014    2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142   -1.0192    1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.1614    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    2.4156    0.3002 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.5954    2.1615   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    3.8277   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    2.6479    1.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -2.1205   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -1.8191   -3.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -2.6289   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.6172   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.2277    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    1.0173   -0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6071    3.7640   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    4.8322    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    5.3386   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4974   -0.9882    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3821    0.3226    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -3.3107    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -1.4881    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -0.1833   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.9941   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -1.5151   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.2641   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985   -1.4863    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    3.7925   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    2.2627    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -2.8374   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -2.4991   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -3.0369   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.2752    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10 32  1  0
 32 33  2  0
 33  3  1  0
 32  7  1  0
 30 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 22 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

  Mrv1533004241522462D          

 33 35  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245197

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)

> <INCHI_KEY>
XNOBOKJVOTYSJV-UHFFFAOYSA-N

> <FORMULA>
C11H18N5O13P3S

> <MOLECULAR_WEIGHT>
553.27

> <EXACT_MASS>
552.983467828

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.082980152426515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[({5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.4108072801633718

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.543658683850509

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2772699779294614

> <JCHEM_PKA_STRONGEST_BASIC>
0.6734816384643878

> <JCHEM_POLAR_SURFACE_AREA>
279.13

> <JCHEM_REFRACTIVITY>
108.51919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({5-[6-amino-2-(methylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245197
     RDKit          3D
2-Mesatp
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.7297    4.4518   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    3.5476   -0.7770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.8727   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.4822    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    0.2459    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.1862    1.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.6297    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -1.9037    1.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -2.2957    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.2680    0.2850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.3762   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.3346   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.8140   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -1.1800   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.0999   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -0.5101    0.1805 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4830   -1.9246    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -0.3525   -0.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.5327    1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    0.5798    1.5191 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0692    1.4014    2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142   -1.0192    1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.1614    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    2.4156    0.3002 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.5954    2.1615   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    3.8277   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    2.6479    1.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -2.1205   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -1.8191   -3.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -2.6289   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.6172   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.2277    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    1.0173   -0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6071    3.7640   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    4.8322    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    5.3386   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4974   -0.9882    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3821    0.3226    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -3.3107    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -1.4881    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -0.1833   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.9941   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -1.5151   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.2641   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985   -1.4863    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    3.7925   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    2.2627    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -2.8374   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -2.4991   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -3.0369   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.2752    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10 32  1  0
 32 33  2  0
 33  3  1  0
 32  7  1  0
 30 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 22 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       5.198   1.303   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.861  -2.162   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -6.107  -3.068   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -7.012  -1.822   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.202  -4.313   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.353  -3.973   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -8.760  -3.346   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -8.133  -1.940   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.386  -4.753   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.167  -2.720   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0     -11.413  -3.625   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0     -12.658  -4.530   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.318  -2.379   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.507  -4.871   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   15                                                            
CONECT   33   14                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0245197
HETATM    1  C1  UNL     1      -5.730   4.452  -0.575  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.193   3.548  -0.777  1.00  0.00           S  
HETATM    3  C2  UNL     1      -4.379   1.873  -0.175  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.568   1.482   0.335  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.773   0.246   0.801  1.00  0.00           C  
HETATM    6  N2  UNL     1      -7.015  -0.186   1.341  1.00  0.00           N  
HETATM    7  C4  UNL     1      -4.694  -0.630   0.737  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.575  -1.904   1.112  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.321  -2.296   0.835  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.648  -1.268   0.285  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.265  -1.376  -0.125  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.834  -0.335  -0.900  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.101  -0.814  -1.805  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.405  -1.180  -1.168  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.013  -0.100  -0.530  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.468  -0.510   0.181  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.483  -1.925   0.706  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.698  -0.352  -0.993  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.870   0.533   1.450  1.00  0.00           O  
HETATM   20  P2  UNL     1       5.579   0.580   1.519  1.00  0.00           P  
HETATM   21  O6  UNL     1       6.069   1.401   2.661  1.00  0.00           O  
HETATM   22  O7  UNL     1       6.114  -1.019   1.702  1.00  0.00           O  
HETATM   23  O8  UNL     1       6.224   1.161   0.077  1.00  0.00           O  
HETATM   24  P3  UNL     1       7.304   2.416   0.300  1.00  0.00           P  
HETATM   25  O9  UNL     1       8.595   2.161  -0.465  1.00  0.00           O  
HETATM   26  O10 UNL     1       6.617   3.828  -0.379  1.00  0.00           O  
HETATM   27  O11 UNL     1       7.686   2.648   1.920  1.00  0.00           O  
HETATM   28  C9  UNL     1      -0.546  -2.120  -2.273  1.00  0.00           C  
HETATM   29  O12 UNL     1      -1.491  -1.819  -3.247  1.00  0.00           O  
HETATM   30  C10 UNL     1      -1.168  -2.629  -0.996  1.00  0.00           C  
HETATM   31  O13 UNL     1      -0.420  -3.617  -0.386  1.00  0.00           O  
HETATM   32  C11 UNL     1      -3.489  -0.228   0.219  1.00  0.00           C  
HETATM   33  N5  UNL     1      -3.327   1.017  -0.236  1.00  0.00           N  
HETATM   34  H1  UNL     1      -6.607   3.764  -0.734  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.866   4.832   0.475  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.804   5.339  -1.236  1.00  0.00           H  
HETATM   37  H4  UNL     1      -7.497  -0.988   0.884  1.00  0.00           H  
HETATM   38  H5  UNL     1      -7.382   0.323   2.170  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.971  -3.311   1.051  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.633  -1.488   0.783  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.192  -0.183  -2.686  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.286  -1.994  -0.437  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.099  -1.515  -1.955  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.420   0.264  -1.715  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.199  -1.486   0.831  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.655   3.792  -0.156  1.00  0.00           H  
HETATM   47  H14 UNL     1       8.579   2.263   2.106  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.218  -2.837  -2.612  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.530  -2.499  -3.963  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.158  -3.037  -1.250  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.992  -4.275   0.093  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   37   38
CONECT    7    8   32
CONECT    8    9    9
CONECT    9   10   39
CONECT   10   11   32
CONECT   11   12   30   40
CONECT   12   13
CONECT   13   14   28   41
CONECT   14   15   42   43
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   44
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   45
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   46
CONECT   27   47
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   50
CONECT   31   51
CONECT   32   33   33
END

HMDB0245197
     RDKit          3D
2-Mesatp
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.7297    4.4518   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    3.5476   -0.7770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    1.8727   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.4822    0.3348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729    0.2459    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.1862    1.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.6297    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -1.9037    1.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -2.2957    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.2680    0.2850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.3762   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.3346   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.8140   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -1.1800   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.0999   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -0.5101    0.1805 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4830   -1.9246    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -0.3525   -0.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.5327    1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    0.5798    1.5191 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0692    1.4014    2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142   -1.0192    1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.1614    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    2.4156    0.3002 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.5954    2.1615   -0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174    3.8277   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    2.6479    1.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -2.1205   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -1.8191   -3.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -2.6289   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.6172   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.2277    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    1.0173   -0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6071    3.7640   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    4.8322    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    5.3386   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4974   -0.9882    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3821    0.3226    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -3.3107    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -1.4881    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -0.1833   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -1.9941   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -1.5151   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.2641   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985   -1.4863    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    3.7925   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    2.2627    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -2.8374   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -2.4991   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -3.0369   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -4.2752    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 10 32  1  0
 32 33  2  0
 33  3  1  0
 32  7  1  0
 30 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 22 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[({[({5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonate	HMDB
[({[({5-[6-amino-2-(methylsulphanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonate	HMDB
[({[({5-[6-amino-2-(methylsulphanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid	HMDB

Chemical Formula

C₁₁H₁₈N₅O₁₃P₃S

Average Molecular Weight

553.27

Monoisotopic Molecular Weight

552.983467828

IUPAC Name

[({[({5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

[({5-[6-amino-2-(methylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1

InChI Identifier

InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)

InChI Key

XNOBOKJVOTYSJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aryl thioether
Aminopyrimidine
Alkylarylthioether
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Imidazole
Azole
Heteroaromatic compound
Tetrahydrofuran
1,2-diol
Secondary alcohol
Sulfenyl compound
Azacycle
Oxacycle
Organoheterocyclic compound
Thioether
Alcohol
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Amine
Primary amine
Organic nitrogen compound
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	-0.63	ALOGPS
logP	-2.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.28	ChemAxon
pKa (Strongest Basic)	0.67	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	279.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.52 m³·mol⁻¹	ChemAxon
Polarizability	44.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	162.839	30932474
DeepCCS	[M-H]-	159.647	30932474
DeepCCS	[M-2H]-	194.394	30932474
DeepCCS	[M+Na]+	170.317	30932474
AllCCS	[M+H]+	206.9	32859911
AllCCS	[M+H-H2O]+	205.5	32859911
AllCCS	[M+NH4]+	208.2	32859911
AllCCS	[M+Na]+	208.6	32859911
AllCCS	[M-H]-	196.0	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	197.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Mesatp	CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1	5176.8	Standard polar	33892256
2-Mesatp	CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1	3280.7	Standard non polar	33892256
2-Mesatp	CSC1=NC2=C(N=CN2C2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C2O)C(N)=N1	4707.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Mesatp,3TMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4286.1	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3819.1	Standard non polar	33892256
2-Mesatp,3TMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6941.6	Standard polar	33892256
2-Mesatp,3TMS,isomer #10	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4291.4	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #10	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3890.6	Standard non polar	33892256
2-Mesatp,3TMS,isomer #10	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6836.8	Standard polar	33892256
2-Mesatp,3TMS,isomer #11	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4300.7	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #11	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3965.8	Standard non polar	33892256
2-Mesatp,3TMS,isomer #11	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6811.7	Standard polar	33892256
2-Mesatp,3TMS,isomer #12	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4289.5	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #12	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4060.4	Standard non polar	33892256
2-Mesatp,3TMS,isomer #12	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	6923.0	Standard polar	33892256
2-Mesatp,3TMS,isomer #13	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4302.3	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #13	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3939.5	Standard non polar	33892256
2-Mesatp,3TMS,isomer #13	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	6834.0	Standard polar	33892256
2-Mesatp,3TMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4289.3	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3920.2	Standard non polar	33892256
2-Mesatp,3TMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6825.3	Standard polar	33892256
2-Mesatp,3TMS,isomer #15	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4318.8	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #15	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3982.3	Standard non polar	33892256
2-Mesatp,3TMS,isomer #15	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	6790.5	Standard polar	33892256
2-Mesatp,3TMS,isomer #16	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4288.4	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #16	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3934.3	Standard non polar	33892256
2-Mesatp,3TMS,isomer #16	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6857.6	Standard polar	33892256
2-Mesatp,3TMS,isomer #17	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4318.3	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #17	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3991.3	Standard non polar	33892256
2-Mesatp,3TMS,isomer #17	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	6791.2	Standard polar	33892256
2-Mesatp,3TMS,isomer #18	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4288.7	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #18	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3901.7	Standard non polar	33892256
2-Mesatp,3TMS,isomer #18	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6849.3	Standard polar	33892256
2-Mesatp,3TMS,isomer #19	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4297.6	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #19	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3977.3	Standard non polar	33892256
2-Mesatp,3TMS,isomer #19	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6823.4	Standard polar	33892256
2-Mesatp,3TMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4283.6	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3834.0	Standard non polar	33892256
2-Mesatp,3TMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6993.0	Standard polar	33892256
2-Mesatp,3TMS,isomer #20	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4280.5	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #20	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4074.0	Standard non polar	33892256
2-Mesatp,3TMS,isomer #20	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	6934.2	Standard polar	33892256
2-Mesatp,3TMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4327.8	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4041.6	Standard non polar	33892256
2-Mesatp,3TMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	6704.2	Standard polar	33892256
2-Mesatp,3TMS,isomer #22	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4361.6	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #22	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4136.9	Standard non polar	33892256
2-Mesatp,3TMS,isomer #22	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	6586.4	Standard polar	33892256
2-Mesatp,3TMS,isomer #23	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4329.9	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #23	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4008.5	Standard non polar	33892256
2-Mesatp,3TMS,isomer #23	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	6724.4	Standard polar	33892256
2-Mesatp,3TMS,isomer #24	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4348.6	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #24	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4115.7	Standard non polar	33892256
2-Mesatp,3TMS,isomer #24	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	6635.4	Standard polar	33892256
2-Mesatp,3TMS,isomer #25	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C2=N1	4323.0	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #25	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C2=N1	4202.0	Standard non polar	33892256
2-Mesatp,3TMS,isomer #25	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C2=N1	6732.2	Standard polar	33892256
2-Mesatp,3TMS,isomer #26	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4327.4	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #26	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4016.8	Standard non polar	33892256
2-Mesatp,3TMS,isomer #26	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	6738.8	Standard polar	33892256
2-Mesatp,3TMS,isomer #27	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4340.8	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #27	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4131.4	Standard non polar	33892256
2-Mesatp,3TMS,isomer #27	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	6625.3	Standard polar	33892256
2-Mesatp,3TMS,isomer #28	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4329.3	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #28	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4218.7	Standard non polar	33892256
2-Mesatp,3TMS,isomer #28	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	6727.2	Standard polar	33892256
2-Mesatp,3TMS,isomer #29	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4352.9	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #29	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4104.2	Standard non polar	33892256
2-Mesatp,3TMS,isomer #29	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	6656.1	Standard polar	33892256
2-Mesatp,3TMS,isomer #3	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4264.5	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #3	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3821.7	Standard non polar	33892256
2-Mesatp,3TMS,isomer #3	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6959.4	Standard polar	33892256
2-Mesatp,3TMS,isomer #30	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4309.2	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #30	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4201.7	Standard non polar	33892256
2-Mesatp,3TMS,isomer #30	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	6768.5	Standard polar	33892256
2-Mesatp,3TMS,isomer #4	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4296.3	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #4	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3874.9	Standard non polar	33892256
2-Mesatp,3TMS,isomer #4	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6962.8	Standard polar	33892256
2-Mesatp,3TMS,isomer #5	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4308.7	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #5	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3925.5	Standard non polar	33892256
2-Mesatp,3TMS,isomer #5	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	6820.7	Standard polar	33892256
2-Mesatp,3TMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4294.2	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3905.1	Standard non polar	33892256
2-Mesatp,3TMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6811.5	Standard polar	33892256
2-Mesatp,3TMS,isomer #7	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4323.9	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #7	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3968.7	Standard non polar	33892256
2-Mesatp,3TMS,isomer #7	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	6774.0	Standard polar	33892256
2-Mesatp,3TMS,isomer #8	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4291.4	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #8	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3923.4	Standard non polar	33892256
2-Mesatp,3TMS,isomer #8	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6845.6	Standard polar	33892256
2-Mesatp,3TMS,isomer #9	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4322.8	Semi standard non polar	33892256
2-Mesatp,3TMS,isomer #9	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3980.8	Standard non polar	33892256
2-Mesatp,3TMS,isomer #9	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	6779.6	Standard polar	33892256
2-Mesatp,4TMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4224.3	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3832.5	Standard non polar	33892256
2-Mesatp,4TMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6582.7	Standard polar	33892256
2-Mesatp,4TMS,isomer #10	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4269.4	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #10	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3996.5	Standard non polar	33892256
2-Mesatp,4TMS,isomer #10	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	6292.3	Standard polar	33892256
2-Mesatp,4TMS,isomer #11	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4221.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #11	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3887.2	Standard non polar	33892256
2-Mesatp,4TMS,isomer #11	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6485.1	Standard polar	33892256
2-Mesatp,4TMS,isomer #12	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4247.3	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #12	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3979.8	Standard non polar	33892256
2-Mesatp,4TMS,isomer #12	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6357.9	Standard polar	33892256
2-Mesatp,4TMS,isomer #13	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4232.6	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #13	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4073.4	Standard non polar	33892256
2-Mesatp,4TMS,isomer #13	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	6401.1	Standard polar	33892256
2-Mesatp,4TMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4220.2	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3897.2	Standard non polar	33892256
2-Mesatp,4TMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6487.5	Standard polar	33892256
2-Mesatp,4TMS,isomer #15	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4241.7	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #15	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3995.9	Standard non polar	33892256
2-Mesatp,4TMS,isomer #15	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6330.1	Standard polar	33892256
2-Mesatp,4TMS,isomer #16	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4225.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #16	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	4087.5	Standard non polar	33892256
2-Mesatp,4TMS,isomer #16	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	6364.7	Standard polar	33892256
2-Mesatp,4TMS,isomer #17	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4248.5	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #17	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3968.5	Standard non polar	33892256
2-Mesatp,4TMS,isomer #17	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6378.0	Standard polar	33892256
2-Mesatp,4TMS,isomer #18	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4216.8	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #18	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4080.4	Standard non polar	33892256
2-Mesatp,4TMS,isomer #18	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6441.5	Standard polar	33892256
2-Mesatp,4TMS,isomer #19	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4218.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #19	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3941.5	Standard non polar	33892256
2-Mesatp,4TMS,isomer #19	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6464.5	Standard polar	33892256
2-Mesatp,4TMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4205.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3818.9	Standard non polar	33892256
2-Mesatp,4TMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6593.4	Standard polar	33892256
2-Mesatp,4TMS,isomer #20	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4264.6	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #20	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4012.7	Standard non polar	33892256
2-Mesatp,4TMS,isomer #20	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	6309.4	Standard polar	33892256
2-Mesatp,4TMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4218.8	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3904.8	Standard non polar	33892256
2-Mesatp,4TMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6498.4	Standard polar	33892256
2-Mesatp,4TMS,isomer #22	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4244.2	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #22	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3996.3	Standard non polar	33892256
2-Mesatp,4TMS,isomer #22	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6374.6	Standard polar	33892256
2-Mesatp,4TMS,isomer #23	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4228.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #23	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4094.7	Standard non polar	33892256
2-Mesatp,4TMS,isomer #23	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	6418.2	Standard polar	33892256
2-Mesatp,4TMS,isomer #24	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4219.1	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #24	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3910.3	Standard non polar	33892256
2-Mesatp,4TMS,isomer #24	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6497.5	Standard polar	33892256
2-Mesatp,4TMS,isomer #25	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4240.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #25	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4008.8	Standard non polar	33892256
2-Mesatp,4TMS,isomer #25	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6341.5	Standard polar	33892256
2-Mesatp,4TMS,isomer #26	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4221.5	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #26	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	4101.4	Standard non polar	33892256
2-Mesatp,4TMS,isomer #26	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	6376.2	Standard polar	33892256
2-Mesatp,4TMS,isomer #27	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4246.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #27	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3982.0	Standard non polar	33892256
2-Mesatp,4TMS,isomer #27	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6389.4	Standard polar	33892256
2-Mesatp,4TMS,isomer #28	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4216.1	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #28	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4096.0	Standard non polar	33892256
2-Mesatp,4TMS,isomer #28	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	6452.7	Standard polar	33892256
2-Mesatp,4TMS,isomer #29	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4252.5	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #29	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3991.5	Standard non polar	33892256
2-Mesatp,4TMS,isomer #29	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	6350.9	Standard polar	33892256
2-Mesatp,4TMS,isomer #3	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4253.7	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #3	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3889.1	Standard non polar	33892256
2-Mesatp,4TMS,isomer #3	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6475.9	Standard polar	33892256
2-Mesatp,4TMS,isomer #30	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4279.7	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #30	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4119.0	Standard non polar	33892256
2-Mesatp,4TMS,isomer #30	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	6168.1	Standard polar	33892256
2-Mesatp,4TMS,isomer #31	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4263.2	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #31	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4212.9	Standard non polar	33892256
2-Mesatp,4TMS,isomer #31	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	6201.3	Standard polar	33892256
2-Mesatp,4TMS,isomer #32	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4293.1	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #32	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4087.0	Standard non polar	33892256
2-Mesatp,4TMS,isomer #32	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	6208.7	Standard polar	33892256
2-Mesatp,4TMS,isomer #33	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4254.1	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #33	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4196.9	Standard non polar	33892256
2-Mesatp,4TMS,isomer #33	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	6279.1	Standard polar	33892256
2-Mesatp,4TMS,isomer #34	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4285.8	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #34	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4096.0	Standard non polar	33892256
2-Mesatp,4TMS,isomer #34	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	6191.0	Standard polar	33892256
2-Mesatp,4TMS,isomer #35	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4250.2	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #35	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	4215.3	Standard non polar	33892256
2-Mesatp,4TMS,isomer #35	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	6239.2	Standard polar	33892256
2-Mesatp,4TMS,isomer #36	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4261.9	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #36	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4182.2	Standard non polar	33892256
2-Mesatp,4TMS,isomer #36	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	6293.4	Standard polar	33892256
2-Mesatp,4TMS,isomer #4	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4208.4	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #4	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3836.3	Standard non polar	33892256
2-Mesatp,4TMS,isomer #4	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6605.7	Standard polar	33892256
2-Mesatp,4TMS,isomer #5	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4247.5	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #5	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3901.7	Standard non polar	33892256
2-Mesatp,4TMS,isomer #5	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6449.9	Standard polar	33892256
2-Mesatp,4TMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4201.8	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3803.8	Standard non polar	33892256
2-Mesatp,4TMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6613.7	Standard polar	33892256
2-Mesatp,4TMS,isomer #7	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4226.0	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #7	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3892.3	Standard non polar	33892256
2-Mesatp,4TMS,isomer #7	CSC1=NC(N[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6511.9	Standard polar	33892256
2-Mesatp,4TMS,isomer #8	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4210.2	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #8	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3990.1	Standard non polar	33892256
2-Mesatp,4TMS,isomer #8	CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	6568.4	Standard polar	33892256
2-Mesatp,4TMS,isomer #9	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4222.5	Semi standard non polar	33892256
2-Mesatp,4TMS,isomer #9	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3923.6	Standard non polar	33892256
2-Mesatp,4TMS,isomer #9	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	6451.9	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4840.8	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4242.3	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #1	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	7024.3	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #10	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4867.8	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #10	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4298.9	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #10	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6944.4	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #11	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4843.0	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #11	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4434.7	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #11	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6861.8	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #12	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4797.2	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #12	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4501.5	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #12	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6864.2	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #13	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4852.0	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #13	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4352.0	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #13	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6911.6	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4857.3	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4347.1	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #14	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6917.8	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #15	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4850.8	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #15	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4441.3	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #15	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6851.6	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #16	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4850.4	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #16	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4357.7	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #16	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6922.8	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #17	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4847.8	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #17	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4443.6	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #17	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6830.6	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #18	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4868.4	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #18	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4313.8	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #18	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6956.0	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #19	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4843.9	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #19	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4448.4	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #19	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6872.9	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4829.1	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4250.7	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #2	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	7044.9	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #20	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4794.2	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #20	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4515.2	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #20	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	6874.9	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4880.8	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4430.4	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #21	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	6783.0	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #22	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4885.9	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #22	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4548.5	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #22	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	6688.8	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #23	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4897.5	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #23	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4382.0	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #23	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	6840.1	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #24	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4874.8	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #24	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4543.2	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #24	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	6743.5	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #25	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C2=N1	4824.9	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #25	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C2=N1	4600.9	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #25	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O)C3O)C2=N1	6757.9	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #26	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4890.9	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #26	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4391.5	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #26	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	6834.0	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #27	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4876.6	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #27	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4557.8	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #27	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	6716.7	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #28	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4825.7	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #28	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	4611.1	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #28	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O)C3O)C2=N1	6728.0	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #29	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4881.2	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #29	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4509.8	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #29	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	6774.5	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #3	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4832.7	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #3	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4253.5	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #3	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	7035.1	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #30	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4815.2	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #30	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4610.4	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #30	CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	6780.9	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #4	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4824.8	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #4	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4334.9	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #4	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	6949.9	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #5	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4856.9	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #5	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4333.5	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #5	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6898.4	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4859.2	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4327.3	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #6	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6903.7	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #7	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4853.1	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #7	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4424.3	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #7	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6835.3	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #8	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4849.9	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #8	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4344.7	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #8	CSC1=NC(N)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6912.4	Standard polar	33892256
2-Mesatp,3TBDMS,isomer #9	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4848.4	Semi standard non polar	33892256
2-Mesatp,3TBDMS,isomer #9	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4432.6	Standard non polar	33892256
2-Mesatp,3TBDMS,isomer #9	CSC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	6819.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mesatp GC-MS (TBDMS_1_2) - 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 - 2-Mesatp 10V, Positive-QTOF	splash10-0udi-0100090000-0a0ba14a835235813e0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mesatp 20V, Positive-QTOF	splash10-0f89-0941180000-ab1141a06377a50575c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mesatp 40V, Positive-QTOF	splash10-001i-0921000000-6a8252b7258ffc14c793	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mesatp 10V, Negative-QTOF	splash10-0udi-0000190000-d4d7a3ad002143dd78e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mesatp 20V, Negative-QTOF	splash10-0fb9-9432460000-11c812246c341d9dc0bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mesatp 40V, Negative-QTOF	splash10-004i-9200100000-e7b779d55bbaa81ba1c3	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

1525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1582

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 2-Mesatp (HMDB0245197)

MOL for HMDB0245197 (2-Mesatp)

3D MOL for HMDB0245197 (2-Mesatp)

3D SDF for HMDB0245197 (2-Mesatp)

3D-SDF for HMDB0245197 (2-Mesatp)

PDB for HMDB0245197 (2-Mesatp)

3D PDB for HMDB0245197 (2-Mesatp)

SMILES for HMDB0245197 (2-Mesatp)

INCHI for HMDB0245197 (2-Mesatp)

Structure for HMDB0245197 (2-Mesatp)

3D Structure for HMDB0245197 (2-Mesatp)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra