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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:31:49 UTC

Update Date

2021-09-26 22:58:29 UTC

HMDB ID

HMDB0248284

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amdoxovir

Description

Amdoxovir 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 Amdoxovir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amdoxovir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amdoxovir 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

HMDB0248284
     RDKit          3D
Amdoxovir
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.3503    2.2095    1.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    1.2930    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    1.0042   -0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.1261   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.1768   -2.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.4445   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.3400   -1.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.5916   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.8602    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -0.8573    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    0.5762    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.7914    0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -0.4059    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -0.5393   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.5387   -1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.4193    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -0.1621    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.7202    1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.1957    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    1.8572    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.4889   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.0822   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -2.2760   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.3429    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.6554    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.2845    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.4386    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.3589   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.4789   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.3930   -2.2322 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

  Mrv1652309112103322D          

 18 20  0  0  0  0            999 V2000
    0.0865    1.4216    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
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 O   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
    2.7845    0.1271    0.0000 N   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248284

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2C2COC(CO)O2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)

> <INCHI_KEY>
RLAHNGKRJJEIJL-UHFFFAOYSA-N

> <FORMULA>
C9H12N6O3

> <MOLECULAR_WEIGHT>
252.234

> <EXACT_MASS>
252.09708827

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.204795750236464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(2,6-diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.7612984276666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.80254238523549

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.852204806281435

> <JCHEM_PKA_STRONGEST_BASIC>
5.808787499844089

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
62.027899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248284
     RDKit          3D
Amdoxovir
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.3503    2.2095    1.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    1.2930    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    1.0042   -0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.1261   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.1768   -2.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.4445   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.3400   -1.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.5916   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.8602    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -0.8573    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    0.5762    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.7914    0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -0.4059    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -0.5393   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.5387   -1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.4193    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -0.1621    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.7202    1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.1957    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    1.8572    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.4889   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.0822   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -2.2760   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.3429    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.6554    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.2845    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.4386    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.3589   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.4789   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.3930   -2.2322 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  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       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.744   3.899   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.293   5.860   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0248284
HETATM    1  N1  UNL     1      -3.350   2.210   1.865  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.861   1.293   0.898  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.576   1.004  -0.187  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.130   0.126  -1.133  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.900  -0.177  -2.291  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.893  -0.444  -0.895  1.00  0.00           C  
HETATM    7  N4  UNL     1      -1.157  -1.340  -1.606  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.009  -1.592  -0.943  1.00  0.00           C  
HETATM    9  N5  UNL     1       0.017  -0.860   0.185  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.084  -0.857   1.151  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.490   0.576   1.426  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.469   0.791   0.466  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.179  -0.406   0.511  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.009  -0.539  -0.748  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.198  -0.539  -1.889  1.00  0.00           O  
HETATM   16  O3  UNL     1       2.229  -1.419   0.610  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.133  -0.162   0.222  1.00  0.00           C  
HETATM   18  N6  UNL     1      -1.664   0.720   1.098  1.00  0.00           N  
HETATM   19  H1  UNL     1      -3.075   3.196   1.865  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.009   1.857   2.590  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.963   0.489  -3.079  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.410  -1.082  -2.352  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.765  -2.276  -1.313  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.793  -1.343   2.105  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.965   0.655   2.421  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.640   1.284   1.334  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.885  -0.439   1.367  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.691   0.359  -0.754  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.610  -1.479  -0.693  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.087   0.393  -2.232  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   21   22
CONECT    6    7   17
CONECT    7    8    8
CONECT    8    9   23
CONECT    9   10   17
CONECT   10   11   16   24
CONECT   11   12   25   26
CONECT   12   13
CONECT   13   14   16   27
CONECT   14   15   28   29
CONECT   15   30
CONECT   17   18   18
END

HMDB0248284
     RDKit          3D
Amdoxovir
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.3503    2.2095    1.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    1.2930    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    1.0042   -0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.1261   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.1768   -2.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.4445   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.3400   -1.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.5916   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.8602    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -0.8573    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    0.5762    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.7914    0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -0.4059    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -0.5393   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.5387   -1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.4193    0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -0.1621    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    0.7202    1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.1957    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    1.8572    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    0.4889   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.0822   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -2.2760   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.3429    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.6554    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.2845    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.4386    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.3589   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.4789   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.3930   -2.2322 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₆O₃

Average Molecular Weight

252.234

Monoisotopic Molecular Weight

252.09708827

IUPAC Name

[4-(2,6-diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol

Traditional Name

[4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2C2COC(CO)O2)C(N)=N1

InChI Identifier

InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)

InChI Key

RLAHNGKRJJEIJL-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
Imidolactam
Pyrimidine
Primary aromatic amine
N-substituted imidazole
Meta-dioxolane
Heteroaromatic compound
Azole
Imidazole
Acetal
Oxacycle
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Hydrocarbon derivative
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248284)

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	-0.91	ALOGPS
logP	-0.76	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	5.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.03 m³·mol⁻¹	ChemAxon
Polarizability	24.2 Å³	ChemAxon
Number of Rings	3	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]+	163.278	30932474
DeepCCS	[M-H]-	160.92	30932474
DeepCCS	[M-2H]-	193.807	30932474
DeepCCS	[M+Na]+	169.371	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	153.1	32859911
AllCCS	[M+NH4]+	160.3	32859911
AllCCS	[M+Na]+	161.3	32859911
AllCCS	[M-H]-	156.1	32859911
AllCCS	[M+Na-2H]-	155.6	32859911
AllCCS	[M+HCOO]-	155.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amdoxovir	NC1=NC2=C(N=CN2C2COC(CO)O2)C(N)=N1	3320.1	Standard polar	33892256
Amdoxovir	NC1=NC2=C(N=CN2C2COC(CO)O2)C(N)=N1	2188.8	Standard non polar	33892256
Amdoxovir	NC1=NC2=C(N=CN2C2COC(CO)O2)C(N)=N1	2586.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amdoxovir,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C)O1	2663.0	Semi standard non polar	33892256
Amdoxovir,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C)O1	2584.6	Standard non polar	33892256
Amdoxovir,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C)O1	4296.7	Standard polar	33892256
Amdoxovir,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2648.2	Semi standard non polar	33892256
Amdoxovir,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2602.3	Standard non polar	33892256
Amdoxovir,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	4425.1	Standard polar	33892256
Amdoxovir,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	2696.9	Semi standard non polar	33892256
Amdoxovir,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	2702.1	Standard non polar	33892256
Amdoxovir,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	4578.3	Standard polar	33892256
Amdoxovir,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	2633.1	Semi standard non polar	33892256
Amdoxovir,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	2729.9	Standard non polar	33892256
Amdoxovir,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	4570.4	Standard polar	33892256
Amdoxovir,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1COC(CO)O1)[Si](C)(C)C	2635.2	Semi standard non polar	33892256
Amdoxovir,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1COC(CO)O1)[Si](C)(C)C	2709.2	Standard non polar	33892256
Amdoxovir,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1COC(CO)O1)[Si](C)(C)C	4308.5	Standard polar	33892256
Amdoxovir,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2689.3	Semi standard non polar	33892256
Amdoxovir,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2706.1	Standard non polar	33892256
Amdoxovir,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	4186.8	Standard polar	33892256
Amdoxovir,3TMS,isomer #2	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C32)O1	2627.1	Semi standard non polar	33892256
Amdoxovir,3TMS,isomer #2	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C32)O1	2748.2	Standard non polar	33892256
Amdoxovir,3TMS,isomer #2	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C32)O1	3940.3	Standard polar	33892256
Amdoxovir,3TMS,isomer #3	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2646.6	Semi standard non polar	33892256
Amdoxovir,3TMS,isomer #3	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2770.8	Standard non polar	33892256
Amdoxovir,3TMS,isomer #3	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	4177.9	Standard polar	33892256
Amdoxovir,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1COC(CO)O1	2712.2	Semi standard non polar	33892256
Amdoxovir,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1COC(CO)O1	2859.1	Standard non polar	33892256
Amdoxovir,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1COC(CO)O1	4139.0	Standard polar	33892256
Amdoxovir,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	2692.3	Semi standard non polar	33892256
Amdoxovir,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	2848.0	Standard non polar	33892256
Amdoxovir,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	3978.5	Standard polar	33892256
Amdoxovir,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C)O1	2730.0	Semi standard non polar	33892256
Amdoxovir,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C)O1	2862.2	Standard non polar	33892256
Amdoxovir,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C)O1	3820.3	Standard polar	33892256
Amdoxovir,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2718.4	Semi standard non polar	33892256
Amdoxovir,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	2849.5	Standard non polar	33892256
Amdoxovir,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C)O3)C2=N1	3664.4	Standard polar	33892256
Amdoxovir,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	2732.0	Semi standard non polar	33892256
Amdoxovir,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	2993.2	Standard non polar	33892256
Amdoxovir,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C	3556.3	Standard polar	33892256
Amdoxovir,5TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2790.1	Semi standard non polar	33892256
Amdoxovir,5TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2976.2	Standard non polar	33892256
Amdoxovir,5TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	3350.3	Standard polar	33892256
Amdoxovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C(C)(C)C)O1	3046.1	Semi standard non polar	33892256
Amdoxovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C(C)(C)C)O1	3067.0	Standard non polar	33892256
Amdoxovir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C(C)(C)C)O1	4238.8	Standard polar	33892256
Amdoxovir,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3031.3	Semi standard non polar	33892256
Amdoxovir,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3082.6	Standard non polar	33892256
Amdoxovir,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	4332.3	Standard polar	33892256
Amdoxovir,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	3093.6	Semi standard non polar	33892256
Amdoxovir,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	3189.8	Standard non polar	33892256
Amdoxovir,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	4382.9	Standard polar	33892256
Amdoxovir,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3050.6	Semi standard non polar	33892256
Amdoxovir,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3162.8	Standard non polar	33892256
Amdoxovir,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	4353.4	Standard polar	33892256
Amdoxovir,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1COC(CO)O1)[Si](C)(C)C(C)(C)C	3038.8	Semi standard non polar	33892256
Amdoxovir,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1COC(CO)O1)[Si](C)(C)C(C)(C)C	3138.0	Standard non polar	33892256
Amdoxovir,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1COC(CO)O1)[Si](C)(C)C(C)(C)C	4138.0	Standard polar	33892256
Amdoxovir,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3294.5	Semi standard non polar	33892256
Amdoxovir,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3390.5	Standard non polar	33892256
Amdoxovir,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	4128.4	Standard polar	33892256
Amdoxovir,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C32)O1	3215.3	Semi standard non polar	33892256
Amdoxovir,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C32)O1	3378.4	Standard non polar	33892256
Amdoxovir,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C32)O1	3911.1	Standard polar	33892256
Amdoxovir,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3249.3	Semi standard non polar	33892256
Amdoxovir,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3405.4	Standard non polar	33892256
Amdoxovir,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	4107.0	Standard polar	33892256
Amdoxovir,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1COC(CO)O1	3269.0	Semi standard non polar	33892256
Amdoxovir,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1COC(CO)O1	3515.0	Standard non polar	33892256
Amdoxovir,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1COC(CO)O1	4040.8	Standard polar	33892256
Amdoxovir,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	3241.3	Semi standard non polar	33892256
Amdoxovir,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	3490.5	Standard non polar	33892256
Amdoxovir,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1	3907.8	Standard polar	33892256
Amdoxovir,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C(C)(C)C)O1	3473.0	Semi standard non polar	33892256
Amdoxovir,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C(C)(C)C)O1	3683.4	Standard non polar	33892256
Amdoxovir,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1COC(CO[Si](C)(C)C(C)(C)C)O1	3883.4	Standard polar	33892256
Amdoxovir,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3438.0	Semi standard non polar	33892256
Amdoxovir,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3663.4	Standard non polar	33892256
Amdoxovir,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3769.7	Standard polar	33892256
Amdoxovir,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3398.0	Semi standard non polar	33892256
Amdoxovir,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3748.0	Standard non polar	33892256
Amdoxovir,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3COC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3677.4	Standard polar	33892256
Amdoxovir,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3606.7	Semi standard non polar	33892256
Amdoxovir,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3856.9	Standard non polar	33892256
Amdoxovir,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3598.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-6950000000-e9eb9f98bc218963b7ad	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdoxovir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdoxovir 10V, Positive-QTOF	splash10-0udi-0960000000-8ebe379142fde2d4ab68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdoxovir 20V, Positive-QTOF	splash10-0udi-0900000000-e3229784ba7db42ab190	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdoxovir 40V, Positive-QTOF	splash10-053r-0900000000-07bed9b103b9ffec2dac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdoxovir 10V, Negative-QTOF	splash10-0ufs-0960000000-2e2c89fd8055aeef2369	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdoxovir 20V, Negative-QTOF	splash10-0002-1900000000-7a9568550d31d2dbb076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdoxovir 40V, Negative-QTOF	splash10-000t-1900000000-041bc9a08b292ed0fe52	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	¹³C NMR Spectrum (1D, 500 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	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	¹H NMR Spectrum (1D, 700 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	¹³C NMR Spectrum (1D, 800 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, 900 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

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

8032049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amdoxovir

METLIN ID

Not Available

PubChem Compound

9856349

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 Amdoxovir (HMDB0248284)

MOL for HMDB0248284 (Amdoxovir)

3D MOL for HMDB0248284 (Amdoxovir)

3D SDF for HMDB0248284 (Amdoxovir)

3D-SDF for HMDB0248284 (Amdoxovir)

PDB for HMDB0248284 (Amdoxovir)

3D PDB for HMDB0248284 (Amdoxovir)

SMILES for HMDB0248284 (Amdoxovir)

INCHI for HMDB0248284 (Amdoxovir)

Structure for HMDB0248284 (Amdoxovir)

3D Structure for HMDB0248284 (Amdoxovir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra