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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:26:54 UTC

Update Date

2021-09-26 23:15:51 UTC

HMDB ID

HMDB0258728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Taribavirin

Description

Taribavirin 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 a significant number of articles have been published on Taribavirin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Taribavirin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Taribavirin 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

HMDB0258728
     RDKit          3D
Taribavirin
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8721   -1.5820   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -0.3690   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553    0.6580    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -0.0289   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.1765    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    0.9987    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -0.3139   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8541   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.3503   -1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    0.3900   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.4534   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    1.2416   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.3547    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.5354    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.5923    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    0.6229    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.9208   -0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -2.4133   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    0.9818   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.0544    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    1.8141    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9760   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    1.3970   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.0107   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.5540   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    2.0780   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.2720    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -2.1578   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -1.4266    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    1.2799    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17  4  2  0
 15  8  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

  Mrv1652309112122272D          

 17 18  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
    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 N   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
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258728

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)

> <INCHI_KEY>
NHKZSTHOYNWEEZ-UHFFFAOYSA-N

> <FORMULA>
C8H13N5O4

> <MOLECULAR_WEIGHT>
243.223

> <EXACT_MASS>
243.096753919

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.021946001653227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboximidamide

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.5372573163333336

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.879327260513541

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420824853309774

> <JCHEM_PKA_STRONGEST_BASIC>
5.341789750262809

> <JCHEM_POLAR_SURFACE_AREA>
150.50000000000003

> <JCHEM_REFRACTIVITY>
77.1685

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258728
     RDKit          3D
Taribavirin
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8721   -1.5820   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -0.3690   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553    0.6580    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -0.0289   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.1765    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    0.9987    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -0.3139   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8541   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.3503   -1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    0.3900   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.4534   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    1.2416   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.3547    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.5354    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.5923    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    0.6229    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.9208   -0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -2.4133   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    0.9818   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.0544    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    1.8141    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9760   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    1.3970   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.0107   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.5540   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    2.0780   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.2720    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -2.1578   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -1.4266    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    1.2799    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17  4  2  0
 15  8  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 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       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  O   UNK     0       0.670   3.279   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.365   0.093   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.670  -5.492   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.297  -6.899   0.000  0.00  0.00           N+0
HETATM   17  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   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    7                                                            
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0258728
HETATM    1  N1  UNL     1       4.872  -1.582  -0.115  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.477  -0.369  -0.025  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.455   0.658   0.079  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.062  -0.029  -0.026  1.00  0.00           C  
HETATM    5  N3  UNL     1       2.497   1.176   0.060  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.171   0.999   0.018  1.00  0.00           C  
HETATM    7  N4  UNL     1       0.885  -0.314  -0.095  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.447  -0.854  -0.166  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.152  -0.350  -1.222  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.208   0.390  -0.766  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.343   0.453  -1.761  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.350   1.242  -1.160  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.625  -0.355   0.497  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.224  -1.535   0.113  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.242  -0.592   1.097  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.852   0.623   1.685  1.00  0.00           O  
HETATM   17  N5  UNL     1       2.057  -0.921  -0.120  1.00  0.00           N  
HETATM   18  H1  UNL     1       4.276  -2.413  -0.195  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.897   0.982  -0.802  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.703   1.054   1.011  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.449   1.814   0.069  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.335  -1.976  -0.228  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.894   1.397  -0.461  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.984   1.011  -2.638  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.704  -0.554  -1.997  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.872   2.078  -0.862  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.241   0.272   1.162  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.504  -2.158  -0.165  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.233  -1.427   1.801  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.591   1.280   1.711  1.00  0.00           H  
CONECT    1    2    2   18
CONECT    2    3    4
CONECT    3   19   20
CONECT    4    5   17   17
CONECT    5    6    6
CONECT    6    7   21
CONECT    7    8   17
CONECT    8    9   15   22
CONECT    9   10
CONECT   10   11   13   23
CONECT   11   12   24   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29
CONECT   16   30
END

HMDB0258728
     RDKit          3D
Taribavirin
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8721   -1.5820   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -0.3690   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553    0.6580    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -0.0289   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.1765    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    0.9987    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -0.3139   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8541   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.3503   -1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    0.3900   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.4534   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    1.2416   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.3547    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.5354    0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.5923    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    0.6229    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.9208   -0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -2.4133   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    0.9818   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.0544    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    1.8141    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9760   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    1.3970   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    1.0107   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.5540   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    2.0780   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.2720    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -2.1578   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -1.4266    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    1.2799    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17  4  2  0
 15  8  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₃N₅O₄

Average Molecular Weight

243.223

Monoisotopic Molecular Weight

243.096753919

IUPAC Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboximidamide

Traditional Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

CAS Registry Number

Not Available

SMILES

NC(=N)C1=NN(C=N1)C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)

InChI Key

NHKZSTHOYNWEEZ-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

N-ribosyl-1,2,4-triazole
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Monosaccharide
Azole
Tetrahydrofuran
Triazole
1,2,4-triazole
Heteroaromatic compound
Secondary alcohol
Amidine
Carboximidamide
Carboxylic acid amidine
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0258728)

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	ALOGPS
logP	-2.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	5.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.5 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.17 m³·mol⁻¹	ChemAxon
Polarizability	23.02 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]+	158.733	30932474
DeepCCS	[M-H]-	156.375	30932474
DeepCCS	[M-2H]-	189.613	30932474
DeepCCS	[M+Na]+	164.826	30932474
AllCCS	[M+H]+	155.0	32859911
AllCCS	[M+H-H2O]+	151.3	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	152.4	32859911
AllCCS	[M+Na-2H]-	152.3	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Taribavirin	NC(=N)C1=NN(C=N1)C1OC(CO)C(O)C1O	3071.7	Standard polar	33892256
Taribavirin	NC(=N)C1=NN(C=N1)C1OC(CO)C(O)C1O	1788.3	Standard non polar	33892256
Taribavirin	NC(=N)C1=NN(C=N1)C1OC(CO)C(O)C1O	2623.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Taribavirin,4TMS,isomer #1	C[Si](C)(C)NC(=N)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2485.4	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #1	C[Si](C)(C)NC(=N)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2339.2	Standard non polar	33892256
Taribavirin,4TMS,isomer #1	C[Si](C)(C)NC(=N)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3657.5	Standard polar	33892256
Taribavirin,4TMS,isomer #10	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2550.5	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #10	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2612.5	Standard non polar	33892256
Taribavirin,4TMS,isomer #10	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3725.6	Standard polar	33892256
Taribavirin,4TMS,isomer #11	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2534.2	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #11	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2622.5	Standard non polar	33892256
Taribavirin,4TMS,isomer #11	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3752.9	Standard polar	33892256
Taribavirin,4TMS,isomer #2	C[Si](C)(C)N=C(N)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2395.5	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #2	C[Si](C)(C)N=C(N)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2348.0	Standard non polar	33892256
Taribavirin,4TMS,isomer #2	C[Si](C)(C)N=C(N)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3968.5	Standard polar	33892256
Taribavirin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O	2558.9	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O	2542.5	Standard non polar	33892256
Taribavirin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O	3746.4	Standard polar	33892256
Taribavirin,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2477.7	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2416.5	Standard non polar	33892256
Taribavirin,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	4006.4	Standard polar	33892256
Taribavirin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O[Si](C)(C)C	2582.9	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O[Si](C)(C)C	2540.8	Standard non polar	33892256
Taribavirin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O[Si](C)(C)C	3724.0	Standard polar	33892256
Taribavirin,4TMS,isomer #6	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2498.5	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #6	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2399.2	Standard non polar	33892256
Taribavirin,4TMS,isomer #6	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3986.1	Standard polar	33892256
Taribavirin,4TMS,isomer #7	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2552.2	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #7	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2645.8	Standard non polar	33892256
Taribavirin,4TMS,isomer #7	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3780.3	Standard polar	33892256
Taribavirin,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2553.1	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2523.5	Standard non polar	33892256
Taribavirin,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	3657.6	Standard polar	33892256
Taribavirin,4TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2462.7	Semi standard non polar	33892256
Taribavirin,4TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2391.5	Standard non polar	33892256
Taribavirin,4TMS,isomer #9	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3919.0	Standard polar	33892256
Taribavirin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2542.0	Semi standard non polar	33892256
Taribavirin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2507.8	Standard non polar	33892256
Taribavirin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3352.1	Standard polar	33892256
Taribavirin,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2472.1	Semi standard non polar	33892256
Taribavirin,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2405.1	Standard non polar	33892256
Taribavirin,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3632.3	Standard polar	33892256
Taribavirin,5TMS,isomer #3	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2521.3	Semi standard non polar	33892256
Taribavirin,5TMS,isomer #3	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2615.6	Standard non polar	33892256
Taribavirin,5TMS,isomer #3	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3452.2	Standard polar	33892256
Taribavirin,5TMS,isomer #4	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2546.5	Semi standard non polar	33892256
Taribavirin,5TMS,isomer #4	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2597.8	Standard non polar	33892256
Taribavirin,5TMS,isomer #4	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3433.1	Standard polar	33892256
Taribavirin,5TMS,isomer #5	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2526.5	Semi standard non polar	33892256
Taribavirin,5TMS,isomer #5	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2593.7	Standard non polar	33892256
Taribavirin,5TMS,isomer #5	C[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3371.6	Standard polar	33892256
Taribavirin,6TMS,isomer #1	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2539.0	Semi standard non polar	33892256
Taribavirin,6TMS,isomer #1	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2579.8	Standard non polar	33892256
Taribavirin,6TMS,isomer #1	C[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	3131.7	Standard polar	33892256
Taribavirin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=NN(C2OC(CO[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	3311.8	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=NN(C2OC(CO[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	3147.0	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=NN(C2OC(CO[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	3819.3	Standard polar	33892256
Taribavirin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.6	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.7	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3771.3	Standard polar	33892256
Taribavirin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.9	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3423.0	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3793.8	Standard polar	33892256
Taribavirin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=NN(C2OC(CO[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	3251.7	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=NN(C2OC(CO[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	3153.7	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=NN(C2OC(CO[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	4109.0	Standard polar	33892256
Taribavirin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O[Si](C)(C)C(C)(C)C)C1O	3333.6	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O[Si](C)(C)C(C)(C)C)C1O	3327.0	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O[Si](C)(C)C(C)(C)C)C1O	3823.7	Standard polar	33892256
Taribavirin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3331.9	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3238.8	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	4051.6	Standard polar	33892256
Taribavirin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O[Si](C)(C)C(C)(C)C	3365.1	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O[Si](C)(C)C(C)(C)C	3328.4	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O[Si](C)(C)C(C)(C)C	3806.1	Standard polar	33892256
Taribavirin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3355.6	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3218.1	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	4035.9	Standard polar	33892256
Taribavirin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.5	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.5	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3815.0	Standard polar	33892256
Taribavirin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3321.9	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3279.8	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O[Si](C)(C)C(C)(C)C	3757.7	Standard polar	33892256
Taribavirin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3328.1	Semi standard non polar	33892256
Taribavirin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3194.9	Standard non polar	33892256
Taribavirin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3985.4	Standard polar	33892256
Taribavirin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3460.0	Semi standard non polar	33892256
Taribavirin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3458.6	Standard non polar	33892256
Taribavirin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3636.3	Standard polar	33892256
Taribavirin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[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	3483.8	Semi standard non polar	33892256
Taribavirin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[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	3346.5	Standard non polar	33892256
Taribavirin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=NN(C2OC(CO[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	3872.9	Standard polar	33892256
Taribavirin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3505.6	Semi standard non polar	33892256
Taribavirin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3564.6	Standard non polar	33892256
Taribavirin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.2	Standard polar	33892256
Taribavirin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.0	Semi standard non polar	33892256
Taribavirin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.0	Standard non polar	33892256
Taribavirin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.9	Standard polar	33892256
Taribavirin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.1	Semi standard non polar	33892256
Taribavirin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3528.7	Standard non polar	33892256
Taribavirin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3619.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08nc-9320000000-c91bb1d86b6cef36e6ba	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Taribavirin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	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

322163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Taribavirin

METLIN ID

Not Available

PubChem Compound

362949

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 Taribavirin (HMDB0258728)

MOL for HMDB0258728 (Taribavirin)

3D MOL for HMDB0258728 (Taribavirin)

3D SDF for HMDB0258728 (Taribavirin)

3D-SDF for HMDB0258728 (Taribavirin)

PDB for HMDB0258728 (Taribavirin)

3D PDB for HMDB0258728 (Taribavirin)

SMILES for HMDB0258728 (Taribavirin)

INCHI for HMDB0258728 (Taribavirin)

Structure for HMDB0258728 (Taribavirin)

3D Structure for HMDB0258728 (Taribavirin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra