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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:57:12 UTC

Update Date

2021-09-14 15:45:59 UTC

HMDB ID

HMDB0060752

Secondary Accession Numbers

HMDB60752

Metabolite Identification

Common Name

3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine

Description

3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine, also known as azt glucuronide or GAZT, 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. 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine is an extremely weak basic (essentially neutral) compound (based on its pKa). 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 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.

Structure

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


  Mrv0541 07041311572D          

 31 33  0  0  0  0            999 V2000
    2.1402    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    6.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5485    6.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1508    6.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3770    5.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2962    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3536    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    7.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    6.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    3.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    4.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    3.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    4.9835    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  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  6  0  0  0
 15 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 20 17  2  0  0  0  0
 20 19  2  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
  9 22  1  6  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
 28 16  2  0  0  0  0
 29  4  1  0  0  0  0
 29 15  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 15  1  0  0  0  0
M  CHG  2  17  -1  20   1
M  END

HMDB0060752
     RDKit          3D
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.4866    0.0903    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    0.5097    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.4961    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    0.8748   -0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.8907   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.1452   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.1262   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.4724   -1.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -2.3895   -1.2365 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3450   -3.4367   -1.2439 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.3615    0.5323   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5623   -0.2403    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.2280    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.9004    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    0.0671    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.7036    0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8346    2.0209    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    2.4006    1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    2.8300   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -0.1899   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1899   -0.0718   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -1.5984    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464   -1.8642    1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -1.9212    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1669   -2.0810   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.5529    0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.2720   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.6412   -2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.3012   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.9239   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    0.9361   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164   -0.2700    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    0.9244    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -0.7731    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.1766    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.8839   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.1124   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.1604   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.5155   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.5845   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -1.2989    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.1543    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.3502    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.8874   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211    3.4543    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    0.0893    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    0.8438   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -2.2771   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -2.6489    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.9213    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.2349   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    1.8344   -0.3259 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
  8  9  2  0
  9 10  2  0
  7 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  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 26  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  6
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 31 52  1  0
M  CHG  2   9   1  10  -1
M  END


  Mrv0541 07041311572D          

 31 33  0  0  0  0            999 V2000
    2.1402    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    6.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5485    6.0454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1508    6.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3770    5.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2962    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3536    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    7.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    6.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    3.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    4.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    3.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    5.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    4.9835    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  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  6  0  0  0
 15 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 20 17  2  0  0  0  0
 20 19  2  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
  9 22  1  6  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
 28 16  2  0  0  0  0
 29  4  1  0  0  0  0
 29 15  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 12  1  0  0  0  0
 31 15  1  0  0  0  0
M  CHG  2  17  -1  20   1
M  END
> <DATABASE_ID>
HMDB0060752

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6?,7-,8?,9+,10+,11-,12+,15?/m1/s1

> <INCHI_KEY>
NFXAJWJJNLWLOV-OTQDERTISA-N

> <FORMULA>
C16H21N5O10

> <MOLECULAR_WEIGHT>
443.3654

> <EXACT_MASS>
443.128841917

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
40.979452853595575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.381769461666667

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.543667296572493

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.237753054470383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864932312184884

> <JCHEM_POLAR_SURFACE_AREA>
208.00999999999996

> <JCHEM_REFRACTIVITY>
94.30690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060752
     RDKit          3D
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.4866    0.0903    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    0.5097    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.4961    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    0.8748   -0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.8907   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.1452   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.1262   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.4724   -1.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -2.3895   -1.2365 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3450   -3.4367   -1.2439 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.3615    0.5323   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5623   -0.2403    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.2280    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.9004    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    0.0671    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.7036    0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8346    2.0209    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    2.4006    1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    2.8300   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -0.1899   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1899   -0.0718   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -1.5984    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464   -1.8642    1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -1.9212    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1669   -2.0810   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.5529    0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.2720   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.6412   -2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.3012   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.9239   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    0.9361   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164   -0.2700    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    0.9244    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -0.7731    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.1766    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.8839   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.1124   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.1604   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.5155   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.5845   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -1.2989    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.1543    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.3502    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.8874   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211    3.4543    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    0.0893    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    0.8438   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -2.2771   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -2.6489    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.9213    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.2349   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    1.8344   -0.3259 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
  8  9  2  0
  9 10  2  0
  7 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  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 26  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  6
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 31 52  1  0
M  CHG  2   9   1  10  -1
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   1.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.913   7.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.716   3.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.043   8.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.621   2.512   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.421   7.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.437   6.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.613  12.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.757  11.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.148  11.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.437   9.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.153   2.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.582   8.748   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.828  10.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.874   5.325   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000  11.860   0.000  0.00  0.00           N-1
HETATM   18  N   UNK     0       6.779   4.079   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.667  10.320   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       1.334  11.090   0.000  0.00  0.00           N+1
HETATM   21  N   UNK     0       4.343   5.164   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -3.933  13.822   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.222  11.761   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.004  12.870   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.058   1.427   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.261   7.242   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.046   9.224   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.500   6.732   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.363   9.857   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.897   6.410   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.972   9.303   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    5   21                                                       
CONECT    4    7   29                                                       
CONECT    5    1    3   13                                                  
CONECT    6    2    7   19                                                  
CONECT    7    4    6   30                                                  
CONECT    8    2   21   30                                                  
CONECT    9   10   11   22                                                  
CONECT   10    9   12   23                                                  
CONECT   11    9   15   24                                                  
CONECT   12   10   14   31                                                  
CONECT   13    5   18   25                                                  
CONECT   14   12   26   27                                                  
CONECT   15   11   29   31                                                  
CONECT   16   18   21   28                                                  
CONECT   17   20                                                            
CONECT   18   13   16                                                       
CONECT   19    6   20                                                       
CONECT   20   17   19                                                       
CONECT   21    3    8   16                                                  
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   14                                                            
CONECT   28   16                                                            
CONECT   29    4   15                                                       
CONECT   30    7    8                                                       
CONECT   31   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0060752
HETATM    1  C1  UNL     1       6.487   0.090   2.022  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.808   0.510   0.772  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.431   0.496   0.652  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.826   0.875  -0.476  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.402   0.891  -0.683  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.942  -0.145  -1.688  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.432  -0.126  -1.412  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.100  -1.472  -1.411  1.00  0.00           N  
HETATM    9  N3  UNL     1       0.710  -2.390  -1.237  1.00  0.00           N1+
HETATM   10  N4  UNL     1       1.345  -3.437  -1.244  1.00  0.00           N1-
HETATM   11  C7  UNL     1       0.362   0.532  -0.075  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.562  -0.240   0.841  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.827  -0.228   0.297  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.766  -0.900   1.039  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.685   0.067   1.506  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.256   0.704   0.417  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.835   2.021   0.788  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.753   2.401   1.975  1.00  0.00           O  
HETATM   19  O4  UNL     1      -5.454   2.830  -0.133  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.284  -0.190  -0.204  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.190  -0.072  -1.590  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.051  -1.598   0.263  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.646  -1.864   1.484  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.551  -1.921   0.285  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.167  -2.081  -1.030  1.00  0.00           O  
HETATM   26  O8  UNL     1       1.674   0.553   0.434  1.00  0.00           O  
HETATM   27  C15 UNL     1       4.608   1.272  -1.496  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.076   1.641  -2.588  1.00  0.00           O  
HETATM   29  N5  UNL     1       5.948   1.301  -1.424  1.00  0.00           N  
HETATM   30  C16 UNL     1       6.577   0.924  -0.297  1.00  0.00           C  
HETATM   31  O10 UNL     1       7.959   0.936  -0.173  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.516  -0.270   1.833  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.527   0.924   2.771  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.931  -0.773   2.444  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.816   0.177   1.474  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.096   1.884  -1.079  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.380  -1.112  -1.407  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.161   0.160  -2.728  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.019   0.515  -2.196  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.018   1.584  -0.143  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.239  -1.299   0.907  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.530   0.154   1.878  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.338  -1.350   1.973  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.427   0.887  -0.318  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.221   3.454   0.078  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.326   0.089   0.077  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.871   0.844  -1.842  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.472  -2.277  -0.526  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.234  -2.649   1.916  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.486  -2.921   0.786  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.161  -1.235  -1.528  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.417   1.834  -0.326  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4   35
CONECT    4    5   27
CONECT    5    6   26   36
CONECT    6    7   37   38
CONECT    7    8   11   39
CONECT    8    9    9
CONECT    9   10   10
CONECT   11   12   26   40
CONECT   12   13   41   42
CONECT   13   14
CONECT   14   15   24   43
CONECT   15   16
CONECT   16   17   20   44
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
CONECT   27   28   28   29
CONECT   29   30   30
CONECT   30   31
CONECT   31   52
END

HMDB0060752
     RDKit          3D
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.4866    0.0903    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    0.5097    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.4961    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259    0.8748   -0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.8907   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.1452   -1.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.1262   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.4724   -1.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -2.3895   -1.2365 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3450   -3.4367   -1.2439 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.3615    0.5323   -0.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5623   -0.2403    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.2280    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.9004    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    0.0671    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.7036    0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8346    2.0209    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    2.4006    1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    2.8300   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -0.1899   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1899   -0.0718   -1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509   -1.5984    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464   -1.8642    1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -1.9212    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1669   -2.0810   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.5529    0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    1.2720   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.6412   -2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.3012   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.9239   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    0.9361   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164   -0.2700    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    0.9244    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -0.7731    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.1766    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.8839   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.1124   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.1604   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.5155   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.5845   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -1.2989    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.1543    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.3502    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.8874   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211    3.4543    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257    0.0893    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709    0.8438   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -2.2771   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -2.6489    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.9213    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.2349   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    1.8344   -0.3259 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
  8  9  2  0
  9 10  2  0
  7 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  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 26  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  6
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 31 52  1  0
M  CHG  2   9   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Azido-3'-deoxy-5'- O-b-D-glucopyranuronosylthymidine	Generator
3'-Azido-3'-deoxy-5'- O-β-D-glucopyranuronosylthymidine	Generator
AZT glucuronide	HMDB
3'-Azido-3'-deoxy-5'-O-beta-glucopyranuronosylthymidine	HMDB
GAZT	HMDB
AZT-5'-glucuronide	MeSH

Chemical Formula

C₁₆H₂₁N₅O₁₀

Average Molecular Weight

443.3654

Monoisotopic Molecular Weight

443.128841917

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)N=C1O

InChI Identifier

InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6?,7-,8?,9+,10+,11-,12+,15?/m1/s1

InChI Key

NFXAJWJJNLWLOV-OTQDERTISA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Hydroxypyrimidine
Pyrimidone
Monosaccharide
Hydropyrimidine
Hydroxy acid
Oxane
Pyran
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Azo imide
Azo compound
Secondary alcohol
Carboxylic acid derivative
Acetal
Polyol
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060752)
Liver (HMDB: HMDB0060752)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060752)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060752)

Cellular substructure

Cytoplasm (HMDB: HMDB0060752)

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	27.5 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-1.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	208.01 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.31 m³·mol⁻¹	ChemAxon
Polarizability	40.98 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
DarkChem	[M+H]+	202.18	31661259
DarkChem	[M-H]-	195.999	31661259
DeepCCS	[M+H]+	187.827	30932474
DeepCCS	[M-H]-	186.002	30932474
DeepCCS	[M-2H]-	219.243	30932474
DeepCCS	[M+Na]+	193.433	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	195.1	32859911
AllCCS	[M+NH4]+	199.4	32859911
AllCCS	[M+Na]+	200.0	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)N=C1O	5221.1	Standard polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)N=C1O	2958.9	Standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)C(=O)N=C1O	3805.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O	3560.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O	3560.2	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3561.4	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1O	3547.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3603.1	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O	3500.0	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #10	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3514.2	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O	3498.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3505.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3532.3	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O	3484.5	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #6	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3508.6	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #7	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3554.2	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #8	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3496.3	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TMS,isomer #9	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3547.4	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O	3472.1	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #10	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3524.3	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3511.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3516.6	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3482.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3511.5	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #6	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3530.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #7	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3476.5	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #8	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3510.1	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TMS,isomer #9	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3531.4	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O	3510.0	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C	3527.9	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3562.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3533.6	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3535.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,5TMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3549.1	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TBDMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O	3814.5	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TBDMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O	3815.3	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TBDMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3807.9	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TBDMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1O	3815.1	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,1TBDMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3863.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O	3974.3	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #10	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4008.2	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O	3956.8	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3955.2	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4018.0	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O	3964.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #6	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3959.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #7	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4030.6	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #8	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3971.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,2TBDMS,isomer #9	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4029.6	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O	4110.9	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #10	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4179.9	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4157.4	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4166.9	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4101.2	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4153.4	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #6	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4164.2	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #7	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4110.0	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #8	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4171.0	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,3TBDMS,isomer #9	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O)[C@H](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	4158.1	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TBDMS,isomer #1	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	4275.4	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TBDMS,isomer #2	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4281.6	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TBDMS,isomer #3	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	4333.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TBDMS,isomer #4	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](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	4268.7	Semi standard non polar	33892256
3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine,4TBDMS,isomer #5	CC1=CN(C2CC(N=[N+]=[N-])[C@@H](COC3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](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	4276.7	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'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-9458300000-d7297b3a0acbd428ddb4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine GC-MS (3 TMS) - 70eV, Positive	splash10-000f-6391156000-c9ce969d1de9e307413a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 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'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 10V, Positive-QTOF	splash10-004i-0900000000-f4b0c077e023bc4b4e1e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 20V, Positive-QTOF	splash10-004i-3900000000-e9e2752edf5dca96df8c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 40V, Positive-QTOF	splash10-004j-7900000000-d2ff9c723f4334e28996	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 10V, Negative-QTOF	splash10-01oy-2736900000-d7e8b3ef9c955f68a47d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 20V, Negative-QTOF	splash10-004m-5923300000-2d603caeb84fe897e10f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 40V, Negative-QTOF	splash10-004l-9711000000-75e04ef8396a74597631	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

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

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

105108

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'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine (HMDB0060752)

MOL for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

3D MOL for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

3D SDF for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

3D-SDF for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

PDB for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

3D PDB for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

SMILES for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

INCHI for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

Structure for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

3D Structure for HMDB0060752 (3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra