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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:57:08 UTC

Update Date

2021-09-14 15:46:01 UTC

HMDB ID

HMDB0060751

Secondary Accession Numbers

HMDB60751

Metabolite Identification

Common Name

3'-Amino-3'-deoxythimidine glucuronide

Description

3'-Amino-3'-deoxythimidine glucuronide is a metabolite of zidovudine. Zidovudine or azidothymidine (AZT) (also called ZDV) is a nucleoside analog reverse-transcriptase inhibitor (NRTI), a type of antiretroviral drug used for the successful treatment of HIV/AIDS infectiousness. It is a therapeutic analog of thymidine. AZT is the first U.S. government-approved treatment for HIV therapy, prescribed under the names Retrovir and Retrovis. (Wikipedia)

Structure

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

  Mrv0541 07041311572D          

 29 31  0  0  0  0            999 V2000
    2.1402   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -4.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -4.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -3.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  1  0  0  0
 15 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
  9 20  1  6  0  0  0
 10 21  1  6  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27  4  1  0  0  0  0
 11 27  1  1  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 12  1  0  0  0  0
 29 15  1  0  0  0  0
M  END

HMDB0060751
     RDKit          3D
3'-Amino-3'-deoxythimidine glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.1666    0.9062    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.1352    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    0.0990    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    0.2293   -0.6614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -0.8330   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -1.9485   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.9450    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.8284    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -1.5825   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -1.5761   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.8099   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -0.8779   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5314    0.4122    0.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4205    0.1577    1.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    1.1998    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5468    2.6427    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    3.0966    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    3.5017   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.9418   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.2903   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -0.0874    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -1.3718   -0.3082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4828   -1.7669    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.3592   -1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    1.4488   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.6742   -1.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    2.5194   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.3758   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    3.4509    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    1.4491    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    1.1551    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -0.1977    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.8905    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.2618   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -1.8349    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.9377   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.8958    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.0358    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.9877    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.3428   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.6742   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.5236   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.6599    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.0524    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    0.8901    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.9087    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    4.4866   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -0.5175   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7977   -0.7155   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -2.2343   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -2.4253    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    3.6069   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 24  5  1  0
 22 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  1
 13 44  1  6
 14 45  1  0
 15 46  1  1
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
 29 52  1  0
M  END

  Mrv0541 07041311572D          

 29 31  0  0  0  0            999 V2000
    2.1402   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -4.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -4.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -3.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  1  0  0  0
 15 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
  9 20  1  6  0  0  0
 10 21  1  6  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27  4  1  0  0  0  0
 11 27  1  1  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 12  1  0  0  0  0
 29 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060751

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CC(N)C(CO[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)O2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O10/c1-5-3-19(16(26)18-13(5)22)8-2-6(17)7(28-8)4-27-11-9(20)12(14(23)24)29-15(25)10(11)21/h3,6-12,15,20-21,25H,2,4,17H2,1H3,(H,23,24)(H,18,22,26)/t6?,7?,8?,9-,10+,11-,12-,15?/m0/s1

> <INCHI_KEY>
RDVUSEMLHAXQRK-SMNQMHOSSA-N

> <FORMULA>
C16H23N3O10

> <MOLECULAR_WEIGHT>
417.3679

> <EXACT_MASS>
417.138343971

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
39.207145962743056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-4-{[3-amino-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-4.577174820223281

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.781897875457372

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.141975613032128

> <JCHEM_PKA_STRONGEST_BASIC>
9.197306749090467

> <JCHEM_POLAR_SURFACE_AREA>
204.59999999999994

> <JCHEM_REFRACTIVITY>
89.6719

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-4-{[3-amino-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060751
     RDKit          3D
3'-Amino-3'-deoxythimidine glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.1666    0.9062    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.1352    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    0.0990    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    0.2293   -0.6614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -0.8330   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -1.9485   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.9450    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.8284    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -1.5825   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -1.5761   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.8099   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -0.8779   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5314    0.4122    0.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4205    0.1577    1.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    1.1998    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5468    2.6427    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    3.0966    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    3.5017   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.9418   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.2903   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -0.0874    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -1.3718   -0.3082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4828   -1.7669    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.3592   -1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    1.4488   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.6742   -1.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    2.5194   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.3758   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    3.4509    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    1.4491    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    1.1551    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -0.1977    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.8905    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.2618   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -1.8349    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.9377   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.8958    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.0358    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.9877    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.3428   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.6742   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.5236   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.6599    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.0524    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    0.8901    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.9087    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    4.4866   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -0.5175   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7977   -0.7155   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -2.2343   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -2.4253    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    3.6069   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 24  5  1  0
 22 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  1
 13 44  1  6
 14 45  1  0
 15 46  1  1
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
 29 52  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       3.995 -12.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.716  -9.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.043  -5.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.621 -10.888   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.797  -6.634   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.972  -4.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.652  -5.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.261  -6.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.153 -10.728   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.406  -7.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.437  -3.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.874  -8.075   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.779  -9.321   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       4.343  -8.236   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -3.476  -8.141   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.828  -3.067   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.058 -11.973   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.086  -8.695   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.870  -6.713   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.757  -2.115   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.500  -6.668   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.188  -6.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.897  -6.990   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.582  -4.652   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    5   19                                                       
CONECT    4    7   27                                                       
CONECT    5    1    3   13                                                  
CONECT    6    2    7   17                                                  
CONECT    7    4    6   28                                                  
CONECT    8    2   19   28                                                  
CONECT    9   11   12   20                                                  
CONECT   10   11   15   21                                                  
CONECT   11    9   10   27                                                  
CONECT   12    9   14   29                                                  
CONECT   13    5   18   22                                                  
CONECT   14   12   23   24                                                  
CONECT   15   10   25   29                                                  
CONECT   16   18   19   26                                                  
CONECT   17    6                                                            
CONECT   18   13   16                                                       
CONECT   19    3    8   16                                                  
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27    4   11                                                       
CONECT   28    7    8                                                       
CONECT   29   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0060751
HETATM    1  C1  UNL     1       6.167   0.906   1.456  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.047   1.135   0.526  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.213   0.099   0.170  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.185   0.229  -0.661  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.313  -0.833  -1.040  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.167  -1.948  -0.082  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.600  -1.945   0.072  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.391  -0.828   1.012  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.309  -1.582  -1.348  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.035  -1.576  -1.886  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.012  -0.810  -1.440  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.586  -0.878  -0.230  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.531   0.412   0.554  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.421   0.158   1.935  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.802   1.200   0.371  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.547   2.643   0.498  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.100   3.097   1.575  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.790   3.502  -0.544  1.00  0.00           O  
HETATM   19  O5  UNL     1      -4.288   0.942  -0.896  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.948  -0.290  -0.818  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.052  -0.087   0.006  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.042  -1.372  -0.308  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.483  -1.767   0.941  1.00  0.00           O  
HETATM   24  O8  UNL     1       1.027  -0.359  -1.405  1.00  0.00           O  
HETATM   25  C15 UNL     1       2.951   1.449  -1.184  1.00  0.00           C  
HETATM   26  O9  UNL     1       2.002   1.674  -1.981  1.00  0.00           O  
HETATM   27  N3  UNL     1       3.729   2.519  -0.881  1.00  0.00           N  
HETATM   28  C16 UNL     1       4.768   2.376  -0.037  1.00  0.00           C  
HETATM   29  O10 UNL     1       5.592   3.451   0.301  1.00  0.00           O  
HETATM   30  H1  UNL     1       7.065   1.449   1.071  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.927   1.155   2.499  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.405  -0.198   1.445  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.382  -0.890   0.577  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.723  -1.262  -1.996  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.548  -1.835   0.916  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.455  -2.938  -0.487  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.237  -2.896   0.423  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.723   0.036   0.528  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.052  -0.988   1.808  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.943  -2.343  -1.953  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.412  -2.674  -1.786  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.913  -1.524  -3.024  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.097  -1.660   0.375  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.691   1.052   0.211  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.838   0.890   2.303  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.581   0.909   1.116  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.034   4.487  -0.400  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.336  -0.518  -1.829  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.798  -0.715  -0.195  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.089  -2.234  -0.984  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.893  -2.425   1.371  1.00  0.00           H  
HETATM   52  H23 UNL     1       6.399   3.607  -0.312  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   28
CONECT    3    4   33
CONECT    4    5   25
CONECT    5    6   24   34
CONECT    6    7   35   36
CONECT    7    8    9   37
CONECT    8   38   39
CONECT    9   10   24   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   22   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   19   46
CONECT   16   17   17   18
CONECT   18   47
CONECT   19   20
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50
CONECT   23   51
CONECT   25   26   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   52
END

HMDB0060751
     RDKit          3D
3'-Amino-3'-deoxythimidine glucuronide
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.1666    0.9062    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.1352    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    0.0990    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    0.2293   -0.6614 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -0.8330   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -1.9485   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.9450    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.8284    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -1.5825   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -1.5761   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.8099   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -0.8779   -0.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5314    0.4122    0.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4205    0.1577    1.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    1.1998    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5468    2.6427    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    3.0966    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    3.5017   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.9418   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.2903   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -0.0874    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -1.3718   -0.3082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4828   -1.7669    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -0.3592   -1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    1.4488   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.6742   -1.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    2.5194   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.3758   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    3.4509    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    1.4491    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    1.1551    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -0.1977    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.8905    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.2618   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -1.8349    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.9377   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.8958    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.0358    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.9877    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.3428   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.6742   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.5236   -3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.6599    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.0524    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    0.8901    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.9087    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    4.4866   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -0.5175   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7977   -0.7155   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -2.2343   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -2.4253    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    3.6069   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 24  5  1  0
 22 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  1
 13 44  1  6
 14 45  1  0
 15 46  1  1
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
 29 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₃N₃O₁₀

Average Molecular Weight

417.3679

Monoisotopic Molecular Weight

417.138343971

IUPAC Name

(2S,3S,4S,5R)-4-{[3-amino-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-4-{[3-amino-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-3,5,6-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(N)C(CO[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)O2)C(=O)N=C1O

InChI Identifier

InChI=1S/C16H23N3O10/c1-5-3-19(16(26)18-13(5)22)8-2-6(17)7(28-8)4-27-11-9(20)12(14(23)24)29-15(25)10(11)21/h3,6-12,15,20-21,25H,2,4,17H2,1H3,(H,23,24)(H,18,22,26)/t6?,7?,8?,9-,10+,11-,12-,15?/m0/s1

InChI Key

RDVUSEMLHAXQRK-SMNQMHOSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
Glucuronic acid or derivatives
Beta-hydroxy acid
Hydroxypyrimidine
Pyrimidone
Pyran
Pyrimidine
Hydropyrimidine
Hydroxy acid
Monosaccharide
Oxane
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Amino acid
Hemiacetal
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060751)

Organ

Kidney (HMDB: HMDB0060751)
Liver (HMDB: HMDB0060751)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060751)

Cellular substructure

Cytoplasm (HMDB: HMDB0060751)

Source

Endogenous

Endogenous (HMDB: HMDB0060751)

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
Water Solubility	26.4 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-4.6	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.67 m³·mol⁻¹	ChemAxon
Polarizability	39.21 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.576	31661259
DarkChem	[M-H]-	190.902	31661259
DeepCCS	[M+H]+	196.342	30932474
DeepCCS	[M-H]-	193.946	30932474
DeepCCS	[M-2H]-	227.103	30932474
DeepCCS	[M+Na]+	202.254	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	196.5	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Amino-3'-deoxythimidine glucuronide	CC1=CN(C2CC(N)C(CO[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)O2)C(=O)N=C1O	4204.6	Standard polar	33892256
3'-Amino-3'-deoxythimidine glucuronide	CC1=CN(C2CC(N)C(CO[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)O2)C(=O)N=C1O	3299.3	Standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide	CC1=CN(C2CC(N)C(CO[C@@H]3[C@@H](O)C(O)O[C@@H]([C@H]3O)C(O)=O)O2)C(=O)N=C1O	3784.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Amino-3'-deoxythimidine glucuronide,1TMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3392.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3431.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TMS,isomer #3	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3395.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TMS,isomer #4	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3386.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TMS,isomer #5	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3496.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TMS,isomer #6	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3464.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3337.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #10	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3336.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #11	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3413.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #12	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3411.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #13	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3420.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #14	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3401.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #15	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3491.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #16	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3511.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3311.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #3	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3373.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #4	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3440.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #5	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3411.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #6	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3362.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #7	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3343.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #8	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3452.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TMS,isomer #9	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3443.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3319.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #10	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3458.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #11	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3429.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #12	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3325.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #13	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3408.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #14	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3393.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #15	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3400.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #16	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3374.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #17	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3466.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #18	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3458.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #19	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3387.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3352.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #20	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3364.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #21	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3435.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #22	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3432.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #23	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3439.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #24	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3418.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #25	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3535.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #3	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3405.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #4	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3381.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #5	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3321.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #6	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3395.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #7	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3355.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #8	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3438.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TMS,isomer #9	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3414.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3323.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #10	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3431.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #11	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3397.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #12	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3462.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #13	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3433.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #14	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3500.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #15	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3397.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #16	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3356.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #17	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3434.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #18	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3421.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #19	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3438.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3406.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #20	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3410.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #21	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3513.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #22	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3408.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #23	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3398.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #24	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3485.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #25	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3481.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #3	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3360.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #4	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3420.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #5	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3388.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #6	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3431.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #7	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3422.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #8	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3407.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TMS,isomer #9	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3361.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3392.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #10	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3503.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #11	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3529.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #12	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3431.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #13	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3420.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #14	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3511.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #15	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3508.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #16	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3477.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #2	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3355.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #3	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3437.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #4	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3424.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #5	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3445.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #6	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3448.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #7	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3512.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #8	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3438.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,5TMS,isomer #9	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3430.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3415.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3508.7	Standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4017.5	Standard polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3451.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3582.0	Standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	4055.4	Standard polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3520.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3566.8	Standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4113.0	Standard polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #4	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3544.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #4	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3555.6	Standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #4	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4110.6	Standard polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #5	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3520.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #5	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3564.5	Standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #5	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	4130.4	Standard polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #6	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3510.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #6	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3568.0	Standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,6TMS,isomer #6	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)OC(O[Si](C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	4149.7	Standard polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TBDMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3643.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TBDMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3662.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TBDMS,isomer #3	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3642.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TBDMS,isomer #4	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3670.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TBDMS,isomer #5	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3718.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,1TBDMS,isomer #6	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3704.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3815.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #10	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3819.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #11	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3863.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #12	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3838.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #13	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3881.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #14	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3860.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #15	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3914.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #16	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3988.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3805.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #3	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3832.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #4	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3889.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #5	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3837.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #6	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3824.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #7	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3819.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #8	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3884.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,2TBDMS,isomer #9	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3850.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3986.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #10	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4068.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #11	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4119.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #12	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3974.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #13	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4035.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #14	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3971.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #15	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4030.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #16	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	3991.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #17	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #18	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	4136.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #19	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4030.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3988.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #20	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	3996.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #21	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4048.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #22	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O	4132.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #23	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4072.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #24	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	4140.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #25	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4190.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #3	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4042.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #4	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3980.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #5	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3971.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #6	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4040.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #7	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3987.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #8	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4046.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,3TBDMS,isomer #9	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3985.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #1	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4118.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #10	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4198.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #11	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4267.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #12	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4194.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #13	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4280.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #14	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4332.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #15	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4166.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #16	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	4113.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #17	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4184.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #18	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	4277.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #19	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4185.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #2	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4182.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #20	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O	4266.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #21	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4327.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #22	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4198.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #23	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O	4280.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #24	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4329.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #25	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4338.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #3	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4122.4	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #4	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4188.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #5	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4114.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #6	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4184.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #7	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)OC(O)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4271.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #8	CC1=CN(C2CC(N)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4169.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine glucuronide,4TBDMS,isomer #9	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[C@H]3[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)OC(O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4109.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-2039000000-957fc597130052821d6f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-6554369000-266f55c02f8e01e024e4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3'-Amino-3'-deoxythimidine glucuronide 10V, Positive-QTOF	splash10-004i-0900000000-17276d79c683dc9c2693	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 20V, Positive-QTOF	splash10-004i-4900000000-61a9a2221614a33bd7ed	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 40V, Positive-QTOF	splash10-004j-6900000000-db49d9958cee8ee00dbe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 10V, Negative-QTOF	splash10-00xr-1429200000-25cd2682c37a9dd7efe1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 20V, Negative-QTOF	splash10-002e-5906000000-9eb9e9357a442d4161cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 40V, Negative-QTOF	splash10-0005-5900000000-a3422171a7a2b805a6a1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 10V, Positive-QTOF	splash10-0gb9-0020900000-3f69cab20e3364faeeb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 20V, Positive-QTOF	splash10-0fb9-2973300000-d8bcd5d17dd5c2605ee0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 40V, Positive-QTOF	splash10-0bvi-5960000000-3c01f24c0767ecc1d79a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 10V, Negative-QTOF	splash10-014i-1136900000-d7b8a20ee2aa3cac7986	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 20V, Negative-QTOF	splash10-0059-9652000000-7f30bd12a5aca2a1b2ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine glucuronide 40V, Negative-QTOF	splash10-002g-9831000000-99b819a39c5246a4ad99	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769941

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

Not Available

Showing metabocard for 3'-Amino-3'-deoxythimidine glucuronide (HMDB0060751)

MOL for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

3D MOL for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

3D SDF for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

3D-SDF for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

PDB for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

3D PDB for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

SMILES for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

INCHI for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

Structure for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

3D Structure for HMDB0060751 (3'-Amino-3'-deoxythimidine glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra