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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:34:36 UTC

Update Date

2021-09-26 22:57:20 UTC

HMDB ID

HMDB0247572

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-(2-Phosphonomethoxypropyl)adenine

Description

9-(2-Phosphonomethoxypropyl)adenine, also known as disoproxil fumarate, tenofovir or fumarate, 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. Based on a literature review a significant number of articles have been published on 9-(2-Phosphonomethoxypropyl)adenine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(2-phosphonomethoxypropyl)adenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(2-Phosphonomethoxypropyl)adenine 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

HMDB0247572
     RDKit          3D
9-(2-Phosphonomethoxypropyl)adenine
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.5308   -2.1816   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.7496   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.9903    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.2727    0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.6809   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.7305   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.3247    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    1.5567    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    1.8982    0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    2.4003    1.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.0868    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.8789    1.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.0200    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.4265   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.2280   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.5406   -0.3928 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8548    1.9149   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    1.9641    0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    2.3842   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.4283   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -3.0958   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.3626   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.3578   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.7048    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -3.0915    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -2.6390   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.1891    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    2.8837    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    2.8114    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.6885    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -0.7048   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.1988    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    3.3207    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13  4  1  0
 13  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
M  END


  Mrv1533004241522212D          

 19 20  0  0  0  0            999 V2000
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    4.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    3.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    3.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247572

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)

> <INCHI_KEY>
SGOIRFVFHAKUTI-UHFFFAOYSA-N

> <FORMULA>
C9H14N5O4P

> <MOLECULAR_WEIGHT>
287.216

> <EXACT_MASS>
287.078340949

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.09088397504262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-4.1293007589843045

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.905600201570382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3504744263665893

> <JCHEM_PKA_STRONGEST_BASIC>
5.123592319108414

> <JCHEM_POLAR_SURFACE_AREA>
136.38000000000002

> <JCHEM_REFRACTIVITY>
67.535

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247572
     RDKit          3D
9-(2-Phosphonomethoxypropyl)adenine
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.5308   -2.1816   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.7496   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.9903    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.2727    0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.6809   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.7305   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.3247    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    1.5567    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    1.8982    0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    2.4003    1.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.0868    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.8789    1.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.0200    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.4265   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.2280   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.5406   -0.3928 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8548    1.9149   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    1.9641    0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    2.3842   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.4283   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -3.0958   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.3626   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.3578   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.7048    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -3.0915    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -2.6390   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.1891    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    2.8837    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    2.8114    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.6885    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -0.7048   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.1988    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    3.3207    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13  4  1  0
 13  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.793   2.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -0.189   4.017   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM   16  P   UNK     0       0.365   6.626   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -0.111   8.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.830   7.102   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.099   6.150   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0247572
HETATM    1  C1  UNL     1       0.531  -2.182  -1.923  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.083  -1.750  -0.590  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.107  -1.990   0.539  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.128  -1.273   0.354  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.245  -1.681  -0.276  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.186  -0.731  -0.240  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.702   0.325   0.416  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.244   1.557   0.736  1.00  0.00           C  
HETATM    9  N3  UNL     1      -4.570   1.898   0.349  1.00  0.00           N  
HETATM   10  N4  UNL     1      -2.453   2.400   1.424  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.197   2.087   1.794  1.00  0.00           C  
HETATM   12  N5  UNL     1      -0.705   0.879   1.465  1.00  0.00           N  
HETATM   13  C8  UNL     1      -1.409  -0.020   0.787  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.449  -0.426  -0.599  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.803  -0.228  -0.361  1.00  0.00           C  
HETATM   16  P1  UNL     1       3.185   1.541  -0.393  1.00  0.00           P  
HETATM   17  O2  UNL     1       3.855   1.915  -1.705  1.00  0.00           O  
HETATM   18  O3  UNL     1       4.234   1.964   0.871  1.00  0.00           O  
HETATM   19  O4  UNL     1       1.734   2.384  -0.178  1.00  0.00           O  
HETATM   20  H1  UNL     1       1.349  -2.428  -2.630  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.104  -3.096  -1.843  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.052  -1.363  -2.412  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.989  -2.358  -0.389  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.629  -1.705   1.481  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.070  -3.092   0.628  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.365  -2.639  -0.743  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.338   1.189   0.269  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.835   2.884   0.127  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.596   2.811   2.354  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.161  -0.688   0.573  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.364  -0.705  -1.191  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.752   1.199   1.208  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.975   3.321   0.099  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   14   23
CONECT    3    4   24   25
CONECT    4    5   13
CONECT    5    6    6   26
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   10
CONECT    9   27   28
CONECT   10   11   11
CONECT   11   12   29
CONECT   12   13   13
CONECT   14   15
CONECT   15   16   30   31
CONECT   16   17   17   18   19
CONECT   18   32
CONECT   19   33
END

HMDB0247572
     RDKit          3D
9-(2-Phosphonomethoxypropyl)adenine
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.5308   -2.1816   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.7496   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.9903    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.2727    0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.6809   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.7305   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.3247    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    1.5567    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    1.8982    0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    2.4003    1.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.0868    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.8789    1.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.0200    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.4265   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.2280   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.5406   -0.3928 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8548    1.9149   -1.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    1.9641    0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    2.3842   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.4283   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -3.0958   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.3626   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.3578   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.7048    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -3.0915    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -2.6390   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.1891    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    2.8837    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    2.8114    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.6885    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -0.7048   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.1988    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    3.3207    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 13  4  1  0
 13  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate	HMDB
(R)-9-(2-Phosphonylmethoxypropyl)adenine	HMDB
Disoproxil fumarate, tenofovir	HMDB
Disoproxil, tenofovir	HMDB
Viread	HMDB
Fumarate, tenofovir disoproxil	HMDB
9-(2-Phosphonylmethoxypropyl)adenine, (+-)-isomer	HMDB
9-(2-Phosphonylmethoxypropyl)adenine, (S)-isomer	HMDB
Tenofovir	HMDB
9-(2-Phosphonylmethoxypropyl)adenine, (R)-isomer - T357098	HMDB
9-(2-Phosphonylmethoxypropyl)adenine	HMDB
9-PMPA (tenofovir)	HMDB
Tenofovir disoproxil	HMDB
Tenofovir disoproxil fumarate	HMDB
9-(2-Phosphonomethoxypropyl)adenine	MeSH

Chemical Formula

C₉H₁₄N₅O₄P

Average Molecular Weight

287.216

Monoisotopic Molecular Weight

287.078340949

IUPAC Name

({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid

Traditional Name

{[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methylphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O

InChI Identifier

InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)

InChI Key

SGOIRFVFHAKUTI-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
N-substituted imidazole
Pyrimidine
Imidolactam
Azole
Imidazole
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Azacycle
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Amine
Primary amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-1.5	ALOGPS
logP	-4.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	5.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.54 m³·mol⁻¹	ChemAxon
Polarizability	26.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	151.858	30932474
DeepCCS	[M-H]-	149.5	30932474
DeepCCS	[M-2H]-	182.481	30932474
DeepCCS	[M+Na]+	157.952	30932474
AllCCS	[M+H]+	163.3	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	166.4	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	160.0	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(2-Phosphonomethoxypropyl)adenine	CC(CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O	3274.5	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine	CC(CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O	2162.2	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine	CC(CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O	2686.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-(2-Phosphonomethoxypropyl)adenine,1TMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	2669.4	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	2508.5	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	4347.1	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O	2693.2	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O	2604.8	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O	4656.3	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2595.4	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2561.4	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3967.2	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	2656.0	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	2633.5	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	4002.1	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #3	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O	2637.1	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #3	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O	2761.7	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TMS,isomer #3	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O	4137.3	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TMS,isomer #1	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2644.5	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TMS,isomer #1	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2652.3	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TMS,isomer #1	CC(CN1C=NC2=C(N[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3610.8	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TMS,isomer #2	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	2642.5	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TMS,isomer #2	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	2722.7	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TMS,isomer #2	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C	3568.3	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,4TMS,isomer #1	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2666.2	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,4TMS,isomer #1	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2718.6	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,4TMS,isomer #1	CC(CN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3198.6	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TBDMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	2903.5	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TBDMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	2718.0	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TBDMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	4394.7	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TBDMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O	2891.9	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TBDMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O	2830.8	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,1TBDMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O	4596.7	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3047.3	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2927.0	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #1	CC(CN1C=NC2=C(N)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4060.9	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	3055.1	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	3016.6	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #2	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	4087.1	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #3	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O	3060.6	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #3	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O	3141.8	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,2TBDMS,isomer #3	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O	4101.6	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TBDMS,isomer #1	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3220.3	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TBDMS,isomer #1	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3150.7	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TBDMS,isomer #1	CC(CN1C=NC2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3816.3	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TBDMS,isomer #2	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	3212.0	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TBDMS,isomer #2	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	3245.7	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,3TBDMS,isomer #2	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O)O[Si](C)(C)C(C)(C)C	3690.6	Standard polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,4TBDMS,isomer #1	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3369.8	Semi standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,4TBDMS,isomer #1	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3336.0	Standard non polar	33892256
9-(2-Phosphonomethoxypropyl)adenine,4TBDMS,isomer #1	CC(CN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21)OCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3476.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(2-Phosphonomethoxypropyl)adenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2920000000-93fa3e16e2deed5b1e92	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(2-Phosphonomethoxypropyl)adenine 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 - 9-(2-Phosphonomethoxypropyl)adenine 10V, Positive-QTOF	splash10-000i-0190000000-876ea0e2a182baa7555d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(2-Phosphonomethoxypropyl)adenine 20V, Positive-QTOF	splash10-000i-0930000000-a5b09a51478dc1e47ec8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(2-Phosphonomethoxypropyl)adenine 40V, Positive-QTOF	splash10-05n0-1900000000-653ac485b4a09245616e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(2-Phosphonomethoxypropyl)adenine 10V, Negative-QTOF	splash10-000i-0190000000-3eb6f0cb28cda7a959bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(2-Phosphonomethoxypropyl)adenine 20V, Negative-QTOF	splash10-001u-2940000000-37d572a33599f5d4cac5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(2-Phosphonomethoxypropyl)adenine 40V, Negative-QTOF	splash10-0a4i-3900000000-47ec13e7590e7466d851	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

58512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

64987

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 9-(2-Phosphonomethoxypropyl)adenine (HMDB0247572)

MOL for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

3D MOL for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

3D SDF for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

3D-SDF for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

PDB for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

3D PDB for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

SMILES for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

INCHI for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

Structure for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

3D Structure for HMDB0247572 (9-(2-Phosphonomethoxypropyl)adenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra