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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:58:28 UTC

Update Date

2021-09-26 23:13:25 UTC

HMDB ID

HMDB0257208

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ribavirin monophosphate

Description

{[5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid belongs to the class of organic compounds known as triazole ribonucleosides and ribonucleotides. These are nucleoside derivatives containing a ribose (or deoxyribose) moiety which is N-glycosylated to a triazole. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. Based on a literature review very few articles have been published on {[5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ribavirin monophosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ribavirin monophosphate 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

HMDB0257208
     RDKit          3D
Ribavirin monophosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.7762    2.1642    0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    1.4284   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3350   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7644   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.0229   -1.7779 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -0.3966   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.0501   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -0.1607    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.4875   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.0838    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.5365    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.1095    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    0.5630    0.3397 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7809    1.1057    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.7475   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.8296   -0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -1.4044    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -1.8463    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.5687    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.3012   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.7655    0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.8019    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    2.0676    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.0150   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.2337    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    0.4973    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.1490   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    1.6436    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -1.3647   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064    1.7220   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.9371   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.6644    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -2.0554    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -2.8992   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21  4  2  0
 19  8  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv1652309112119582D          

 21 22  0  0  0  0            999 V2000
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    3.1779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    3.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    3.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -3.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -2.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257208

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=NN(C=N1)C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)

> <INCHI_KEY>
SDWIOXKHTFOULX-UHFFFAOYSA-N

> <FORMULA>
C8H13N4O8P

> <MOLECULAR_WEIGHT>
324.186

> <EXACT_MASS>
324.047100393

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.16173490264123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-2.918694436

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250345697114751

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2263180005130367

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1608031120881357

> <JCHEM_POLAR_SURFACE_AREA>
190.25000000000003

> <JCHEM_REFRACTIVITY>
75.44729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribavirin-5'-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257208
     RDKit          3D
Ribavirin monophosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.7762    2.1642    0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    1.4284   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3350   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7644   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.0229   -1.7779 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -0.3966   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.0501   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -0.1607    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.4875   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.0838    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.5365    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.1095    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    0.5630    0.3397 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7809    1.1057    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.7475   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.8296   -0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -1.4044    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -1.8463    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.5687    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.3012   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.7655    0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.8019    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    2.0676    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.0150   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.2337    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    0.4973    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.1490   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    1.6436    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -1.3647   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064    1.7220   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.9371   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.6644    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -2.0554    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -2.8992   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21  4  2  0
 19  8  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  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       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.115  -4.246   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.099  -2.782   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.345  -1.876   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099   0.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.575   2.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.115   2.033   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.591   0.569   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.021   3.279   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.394   4.686   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       4.299   5.932   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0       5.205   7.178   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.053   6.837   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.545   5.027   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.670   3.279   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.365   0.093   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.670  -5.492   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.297  -6.899   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -0.861  -5.331   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8                                                            
CONECT   18    7                                                            
CONECT   19    3   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0257208
HETATM    1  N1  UNL     1       5.776   2.164   0.630  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.529   1.428  -0.546  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.382   1.335  -1.454  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.239   0.764  -0.692  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.875   0.023  -1.778  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.635  -0.397  -1.506  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.230   0.050  -0.315  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.977  -0.161   0.361  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.092   0.488  -0.277  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.157   0.084   0.554  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.482   0.536   0.002  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.475   0.110   0.860  1.00  0.00           O  
HETATM   13  P1  UNL     1      -5.019   0.563   0.340  1.00  0.00           P  
HETATM   14  O4  UNL     1      -5.781   1.106   1.548  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.893  -0.747  -0.244  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.932   1.830  -0.775  1.00  0.00           O  
HETATM   17  C7  UNL     1      -0.998  -1.404   0.587  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.376  -1.846   1.862  1.00  0.00           O  
HETATM   19  C8  UNL     1       0.519  -1.569   0.408  1.00  0.00           C  
HETATM   20  O8  UNL     1       0.708  -2.301  -0.732  1.00  0.00           O  
HETATM   21  N4  UNL     1       3.221   0.765   0.184  1.00  0.00           N  
HETATM   22  H1  UNL     1       5.065   2.802   1.038  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.694   2.068   1.104  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.036  -1.015  -2.159  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.008   0.234   1.395  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.963   0.497   1.547  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.607   0.149  -1.027  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.483   1.644   0.021  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.364  -1.365  -0.795  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.706   1.722  -1.397  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.564  -1.937  -0.177  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.909  -2.664   1.844  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.965  -2.055   1.323  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.058  -2.899  -0.863  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    3    4
CONECT    4    5   21   21
CONECT    5    6    6
CONECT    6    7   24
CONECT    7    8   21
CONECT    8    9   19   25
CONECT    9   10
CONECT   10   11   17   26
CONECT   11   12   27   28
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   29
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   34
END

HMDB0257208
     RDKit          3D
Ribavirin monophosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.7762    2.1642    0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    1.4284   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3350   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7644   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.0229   -1.7779 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -0.3966   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.0501   -0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -0.1607    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.4875   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.0838    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.5365    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.1095    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    0.5630    0.3397 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7809    1.1057    1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.7475   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.8296   -0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -1.4044    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -1.8463    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -1.5687    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.3012   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.7655    0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.8019    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    2.0676    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.0150   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.2337    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    0.4973    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.1490   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    1.6436    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -1.3647   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064    1.7220   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.9371   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.6644    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -2.0554    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -2.8992   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21  4  2  0
 19  8  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonate	Generator
Ribavirin monophosphoric acid	Generator

Chemical Formula

C₈H₁₃N₄O₈P

Average Molecular Weight

324.186

Monoisotopic Molecular Weight

324.047100393

IUPAC Name

{[5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

ribavirin-5'-phosphate

CAS Registry Number

Not Available

SMILES

NC(=O)C1=NN(C=N1)C1OC(COP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)

InChI Key

SDWIOXKHTFOULX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triazole ribonucleosides and ribonucleotides. These are nucleoside derivatives containing a ribose (or deoxyribose) moiety which is N-glycosylated to a triazole. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Triazole ribonucleosides and ribonucleotides

Sub Class

Not Available

Direct Parent

Triazole ribonucleosides and ribonucleotides

Alternative Parents

Substituents

Pentose-5-phosphate
Pentose phosphate
N-ribosyl-1,2,4-triazole
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
2-heteroaryl carboxamide
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Monosaccharide
Azole
1,2,4-triazole
Triazole
Tetrahydrofuran
Heteroaromatic compound
1,2-diol
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-2.7	ALOGPS
logP	-2.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.25 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.45 m³·mol⁻¹	ChemAxon
Polarizability	27.16 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]+	162.467	30932474
DeepCCS	[M-H]-	160.109	30932474
DeepCCS	[M-2H]-	193.688	30932474
DeepCCS	[M+Na]+	168.915	30932474
AllCCS	[M+H]+	168.9	32859911
AllCCS	[M+H-H2O]+	165.8	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	164.0	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ribavirin monophosphate	NC(=O)C1=NN(C=N1)C1OC(COP(O)(O)=O)C(O)C1O	3095.4	Standard polar	33892256
Ribavirin monophosphate	NC(=O)C1=NN(C=N1)C1OC(COP(O)(O)=O)C(O)C1O	2363.0	Standard non polar	33892256
Ribavirin monophosphate	NC(=O)C1=NN(C=N1)C1OC(COP(O)(O)=O)C(O)C1O	3002.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ribavirin monophosphate,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	2902.2	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	2703.0	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	4534.3	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O	3043.3	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O	3042.1	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O	4312.2	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2904.1	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2808.6	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4699.2	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O	2913.5	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O	2753.8	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O	4434.4	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2933.2	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2824.1	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	4502.7	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	3018.4	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	3021.2	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	4545.7	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(N)=O)=N1	2909.1	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(N)=O)=N1	2766.4	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(N)=O)=N1	4452.8	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2922.7	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2840.1	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	4512.9	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	3007.8	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	3035.3	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	4555.2	Standard polar	33892256
Ribavirin monophosphate,3TMS,isomer #9	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O)C=N1	2924.3	Semi standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #9	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O)C=N1	2893.4	Standard non polar	33892256
Ribavirin monophosphate,3TMS,isomer #9	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O)C=N1	4372.2	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	2871.4	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	2704.0	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	4204.4	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2888.2	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2791.8	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4203.1	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2960.0	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2975.6	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	4134.7	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2901.5	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2834.1	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	4102.1	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	2982.7	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	2977.9	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	4001.2	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #6	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2887.2	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #6	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2856.5	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #6	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	4116.7	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	2968.0	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	2997.1	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	4011.9	Standard polar	33892256
Ribavirin monophosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O)O[Si](C)(C)C	2978.6	Semi standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O)O[Si](C)(C)C	3051.5	Standard non polar	33892256
Ribavirin monophosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O)O[Si](C)(C)C	3861.4	Standard polar	33892256
Ribavirin monophosphate,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2884.1	Semi standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2798.0	Standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3824.3	Standard polar	33892256
Ribavirin monophosphate,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2943.8	Semi standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2918.7	Standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	3649.9	Standard polar	33892256
Ribavirin monophosphate,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	2955.7	Semi standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	2962.6	Standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	3585.1	Standard polar	33892256
Ribavirin monophosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	2932.1	Semi standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	2980.1	Standard non polar	33892256
Ribavirin monophosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	3601.6	Standard polar	33892256
Ribavirin monophosphate,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2932.7	Semi standard non polar	33892256
Ribavirin monophosphate,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2896.6	Standard non polar	33892256
Ribavirin monophosphate,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	3344.3	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	3581.6	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	3294.7	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	4645.8	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O	3692.2	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O	3586.9	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O	4384.3	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3540.7	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3412.8	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	4778.0	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O	3603.6	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O	3308.1	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O	4546.7	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3589.7	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3417.4	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	4635.5	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3671.7	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3601.6	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	4534.7	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(N)=O)=N1	3589.0	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(N)=O)=N1	3321.3	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(N)=O)=N1	4568.8	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3572.4	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3432.6	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	4645.3	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3665.5	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3607.3	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4543.1	Standard polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	3592.0	Semi standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	3425.5	Standard non polar	33892256
Ribavirin monophosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	4539.9	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	3702.0	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	3399.6	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	4377.4	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3706.7	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3529.6	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	4386.2	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3769.3	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3713.1	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	4182.0	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3722.3	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3534.1	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	4325.6	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3802.9	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3713.8	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	4097.0	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3700.8	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3556.3	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	4341.5	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3787.5	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3730.8	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4106.1	Standard polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O)O[Si](C)(C)C(C)(C)C	3780.7	Semi standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O)O[Si](C)(C)C(C)(C)C	3719.7	Standard non polar	33892256
Ribavirin monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O)O[Si](C)(C)C(C)(C)C	4039.3	Standard polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3850.6	Semi standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3626.4	Standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	4162.2	Standard polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3891.7	Semi standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3792.9	Standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3899.4	Standard polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3892.5	Semi standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3788.4	Standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3870.2	Standard polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3869.9	Semi standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3808.7	Standard non polar	33892256
Ribavirin monophosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3884.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9611000000-200a93f1fc4482b279f7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ribavirin monophosphate GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

284811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

321727

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 Ribavirin monophosphate (HMDB0257208)

MOL for HMDB0257208 (Ribavirin monophosphate)

3D MOL for HMDB0257208 (Ribavirin monophosphate)

3D SDF for HMDB0257208 (Ribavirin monophosphate)

3D-SDF for HMDB0257208 (Ribavirin monophosphate)

PDB for HMDB0257208 (Ribavirin monophosphate)

3D PDB for HMDB0257208 (Ribavirin monophosphate)

SMILES for HMDB0257208 (Ribavirin monophosphate)

INCHI for HMDB0257208 (Ribavirin monophosphate)

Structure for HMDB0257208 (Ribavirin monophosphate)

3D Structure for HMDB0257208 (Ribavirin monophosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra