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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:34:23 UTC

Update Date

2021-09-26 23:16:00 UTC

HMDB ID

HMDB0258819

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tenofovir disoproxil

Description

Tenofovir disoproxil belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. In humans, tenofovir disoproxil is involved in the tenofovir metabolism pathway. Tenofovir disoproxil is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Tenofovir disoproxil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tenofovir disoproxil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tenofovir disoproxil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112122342D          

 35 36  0  0  0  0            999 V2000
   -5.3544    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919    6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919    5.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    4.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    3.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    3.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    2.3948    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4814    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    0.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794   -1.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9999   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1714   -2.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8877   -2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -3.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0524    1.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380    0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    1.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4801    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0258819
     RDKit          3D
Tenofovir disoproxil
 65 66  0  0  0  0  0  0  0  0999 V2000
   -5.1619   -6.4507   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -5.5933   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -5.8535    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8149   -3.3785   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -3.8582    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -2.0241   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -1.2418   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    0.0779   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.9165   -0.1939 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3228    2.2159   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.0833   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    0.6714   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.0830   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.5515   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2124    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -0.9844    0.6186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -2.3435    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.7632    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -1.7046    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -1.5772   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112122342D          

 35 36  0  0  0  0            999 V2000
   -5.3544    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919    6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5919    5.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    4.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    3.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0258819

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)

> <INCHI_KEY>
JFVZFKDSXNQEJW-UHFFFAOYSA-N

> <FORMULA>
C19H30N5O10P

> <MOLECULAR_WEIGHT>
519.448

> <EXACT_MASS>
519.173029184

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61283811860011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
2.6530509223333336

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.587571950124826

> <JCHEM_PKA_STRONGEST_BASIC>
4.1306780515787835

> <JCHEM_POLAR_SURFACE_AREA>
185.43999999999997

> <JCHEM_REFRACTIVITY>
118.58820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di[(isopropoxycarbonyl)oxy]methyl {[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methanephosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258819
     RDKit          3D
Tenofovir disoproxil
 65 66  0  0  0  0  0  0  0  0999 V2000
   -5.1619   -6.4507   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -5.5933   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -5.8535    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -4.2188   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -3.3785   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -3.8582    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -2.0241   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -1.2418   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    0.0779   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.9165   -0.1939 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3228    2.2159   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.0833   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    0.6714   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.0830   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.5515   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2124    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -0.9844    0.6186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -2.3435    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.7632    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -1.7046    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -1.5772   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345   -2.6970   -0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -0.3486   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    0.7469   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.6379    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196   -0.5920    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    1.3119    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    2.1805    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    3.3801    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2497    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    3.9885    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    5.4166    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    6.2984    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    6.4093   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    7.6947    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -5.9464   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -6.7966   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -7.3655   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -5.8591    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -5.2025    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -5.6293    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2887   -6.9105    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.2662    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.7133   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -0.3658   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.0139    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -1.0933   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -0.1394   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.7505   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.4885   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.7443    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7948    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -2.9959    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -3.4481   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364   -2.7170    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    1.6987   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.5031    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    1.7399    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    5.9608    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    6.7669   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    7.1055   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    5.4370   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    8.1165    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    7.7658    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    8.3396    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 26 17  1  0
 26 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  8 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 28 57  1  0
 28 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.995  13.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.765  12.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.305  12.472   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.995  11.139   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.765   9.805   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -12.305   9.805   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.995   8.471   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.765   7.138   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.995   5.804   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0     -10.765   4.470   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0     -12.099   5.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -11.535   3.137   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.765   1.803   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -11.535   0.469   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.075   0.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.765  -0.864   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -11.535  -2.198   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -13.066  -2.359   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -13.387  -3.865   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -12.053  -4.635   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.909  -3.605   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -9.444  -4.081   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -9.124  -5.587   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -10.268  -6.618   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -11.733  -6.142   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -12.877  -7.172   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -9.431   3.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.431   2.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.098   1.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.764   2.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.764   3.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.430   1.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.096   2.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.096   3.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.763   1.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0258819
HETATM    1  C1  UNL     1      -5.162  -6.451  -1.505  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.889  -5.593  -0.307  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.981  -5.854   0.716  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.854  -4.219  -0.593  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.815  -3.378  -0.315  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.794  -3.858   0.246  1.00  0.00           O  
HETATM    7  O3  UNL     1      -3.808  -2.024  -0.609  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.653  -1.242  -0.266  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.826   0.078  -0.633  1.00  0.00           O  
HETATM   10  P1  UNL     1      -1.426   0.916  -0.194  1.00  0.00           P  
HETATM   11  O5  UNL     1      -1.323   2.216  -0.961  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.052  -0.083  -0.507  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.178   0.671  -0.241  1.00  0.00           O  
HETATM   14  C7  UNL     1       2.334  -0.083  -0.477  1.00  0.00           C  
HETATM   15  C8  UNL     1       3.219   0.551  -1.505  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.079  -0.212   0.821  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.277  -0.984   0.619  1.00  0.00           N  
HETATM   18  C10 UNL     1       4.327  -2.343   0.741  1.00  0.00           C  
HETATM   19  N2  UNL     1       5.575  -2.763   0.490  1.00  0.00           N  
HETATM   20  C11 UNL     1       6.328  -1.705   0.211  1.00  0.00           C  
HETATM   21  C12 UNL     1       7.644  -1.577  -0.108  1.00  0.00           C  
HETATM   22  N3  UNL     1       8.535  -2.697  -0.206  1.00  0.00           N  
HETATM   23  N4  UNL     1       8.141  -0.349  -0.345  1.00  0.00           N  
HETATM   24  C13 UNL     1       7.337   0.747  -0.264  1.00  0.00           C  
HETATM   25  N5  UNL     1       6.035   0.638   0.050  1.00  0.00           N  
HETATM   26  C14 UNL     1       5.520  -0.592   0.290  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.572   1.312   1.444  1.00  0.00           O  
HETATM   28  C15 UNL     1      -0.543   2.181   1.763  1.00  0.00           C  
HETATM   29  O8  UNL     1      -0.589   3.380   0.990  1.00  0.00           O  
HETATM   30  C16 UNL     1      -1.641   4.250   0.994  1.00  0.00           C  
HETATM   31  O9  UNL     1      -2.639   3.989   1.721  1.00  0.00           O  
HETATM   32  O10 UNL     1      -1.710   5.417   0.255  1.00  0.00           O  
HETATM   33  C17 UNL     1      -2.803   6.298   0.274  1.00  0.00           C  
HETATM   34  C18 UNL     1      -3.328   6.409  -1.149  1.00  0.00           C  
HETATM   35  C19 UNL     1      -2.417   7.695   0.705  1.00  0.00           C  
HETATM   36  H1  UNL     1      -5.870  -5.946  -2.204  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.246  -6.797  -2.020  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.682  -7.365  -1.152  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.934  -5.859   0.177  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.834  -5.203   0.479  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.630  -5.629   1.755  1.00  0.00           H  
HETATM   42  H7  UNL     1      -6.289  -6.910   0.690  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.475  -1.266   0.838  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.761  -1.713  -0.724  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.066  -0.366  -1.560  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.017  -1.014   0.088  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.033  -1.093  -0.818  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.030  -0.139  -1.738  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.682   0.750  -2.457  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.623   1.488  -1.080  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.421  -0.744   1.549  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.332   0.795   1.213  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.498  -2.996   0.998  1.00  0.00           H  
HETATM   54  H19 UNL     1       8.381  -3.448  -0.890  1.00  0.00           H  
HETATM   55  H20 UNL     1       9.336  -2.717   0.438  1.00  0.00           H  
HETATM   56  H21 UNL     1       7.821   1.699  -0.470  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.709   2.503   2.817  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.456   1.740   1.709  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.615   5.961   0.949  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.494   6.767  -1.799  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.191   7.106  -1.220  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.658   5.437  -1.553  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.610   8.116   0.064  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.194   7.766   1.780  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.310   8.340   0.529  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   43   44
CONECT    9   10
CONECT   10   11   11   12   27
CONECT   12   13   45   46
CONECT   13   14
CONECT   14   15   16   47
CONECT   15   48   49   50
CONECT   16   17   51   52
CONECT   17   18   26
CONECT   18   19   19   53
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   23
CONECT   22   54   55
CONECT   23   24   24
CONECT   24   25   56
CONECT   25   26   26
CONECT   27   28
CONECT   28   29   57   58
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   35   59
CONECT   34   60   61   62
CONECT   35   63   64   65
END

HMDB0258819
     RDKit          3D
Tenofovir disoproxil
 65 66  0  0  0  0  0  0  0  0999 V2000
   -5.1619   -6.4507   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -5.5933   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -5.8535    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -4.2188   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -3.3785   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -3.8582    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077   -2.0241   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -1.2418   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    0.0779   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.9165   -0.1939 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3228    2.2159   -0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.0833   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    0.6714   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.0830   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.5515   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2124    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -0.9844    0.6186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -2.3435    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.7632    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -1.7046    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -1.5772   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345   -2.6970   -0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -0.3486   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    0.7469   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.6379    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196   -0.5920    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    1.3119    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    2.1805    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    3.3801    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    4.2497    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    3.9885    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    5.4166    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    6.2984    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    6.4093   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    7.6947    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -5.9464   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -6.7966   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -7.3655   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -5.8591    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -5.2025    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -5.6293    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2887   -6.9105    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.2662    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.7133   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -0.3658   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.0139    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -1.0933   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -0.1394   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.7505   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.4885   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.7443    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7948    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -2.9959    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -3.4481   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364   -2.7170    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    1.6987   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.5031    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    1.7399    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    5.9608    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    6.7669   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    7.1055   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    5.4370   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    8.1165    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    7.7658    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    8.3396    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 26 17  1  0
 26 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  8 43  1  0
  8 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 28 57  1  0
 28 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonic acid	HMDB

Chemical Formula

C₁₉H₃₀N₅O₁₀P

Average Molecular Weight

519.448

Monoisotopic Molecular Weight

519.173029184

IUPAC Name

bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate

Traditional Name

di[(isopropoxycarbonyl)oxy]methyl {[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methanephosphonate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C

InChI Identifier

InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)

InChI Key

JFVZFKDSXNQEJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Dialkyl alkylphosphonate
Phosphonic acid diester
Carbonic acid diester
Imidolactam
Pyrimidine
Phosphonic acid ester
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Organophosphonic acid derivative
Carbonic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258819)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.02	ALOGPS
logP	2.65	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	18.59	ChemAxon
pKa (Strongest Basic)	4.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	185.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	118.59 m³·mol⁻¹	ChemAxon
Polarizability	49.61 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	211.309	30932474
DeepCCS	[M-H]-	208.914	30932474
DeepCCS	[M-2H]-	241.86	30932474
DeepCCS	[M+Na]+	217.222	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	217.6	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	209.9	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tenofovir disoproxil	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C	4174.7	Standard polar	33892256
Tenofovir disoproxil	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C	3153.5	Standard non polar	33892256
Tenofovir disoproxil	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C	3450.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tenofovir disoproxil,1TMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3448.4	Semi standard non polar	33892256
Tenofovir disoproxil,1TMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3101.5	Standard non polar	33892256
Tenofovir disoproxil,1TMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	5877.8	Standard polar	33892256
Tenofovir disoproxil,2TMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3414.2	Semi standard non polar	33892256
Tenofovir disoproxil,2TMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3134.2	Standard non polar	33892256
Tenofovir disoproxil,2TMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	5069.9	Standard polar	33892256
Tenofovir disoproxil,1TBDMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3578.2	Semi standard non polar	33892256
Tenofovir disoproxil,1TBDMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3239.8	Standard non polar	33892256
Tenofovir disoproxil,1TBDMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	5757.9	Standard polar	33892256
Tenofovir disoproxil,2TBDMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3705.0	Semi standard non polar	33892256
Tenofovir disoproxil,2TBDMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	3414.5	Standard non polar	33892256
Tenofovir disoproxil,2TBDMS,isomer #1	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCOC(=O)OC(C)C	5002.2	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5254095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tenofovir disoproxil

METLIN ID

Not Available

PubChem Compound

6850811

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Tenofovir disoproxil (HMDB0258819)

MOL for HMDB0258819 (Tenofovir disoproxil)

3D MOL for HMDB0258819 (Tenofovir disoproxil)

3D SDF for HMDB0258819 (Tenofovir disoproxil)

3D-SDF for HMDB0258819 (Tenofovir disoproxil)

PDB for HMDB0258819 (Tenofovir disoproxil)

3D PDB for HMDB0258819 (Tenofovir disoproxil)

SMILES for HMDB0258819 (Tenofovir disoproxil)

INCHI for HMDB0258819 (Tenofovir disoproxil)

Structure for HMDB0258819 (Tenofovir disoproxil)

3D Structure for HMDB0258819 (Tenofovir disoproxil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized