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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:11:39 UTC

Update Date

2021-09-26 22:51:25 UTC

HMDB ID

HMDB0243988

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide

Description

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide 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 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 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

HMDB0259431
     RDKit          3D
alpha-Ribavirin
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.4643    0.3668   -0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.4385   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.9507   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0864   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.6702    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -1.0272    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.6688   -0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -0.9014   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.0805   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.0210   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    1.4448   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    2.2735   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.3965    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.4710    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -0.7020    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.3750    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.1050   -0.9474 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -0.1470   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.9002    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.5221    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -1.9290   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.6354   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.7697   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    1.4721   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    2.6624    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    0.4492    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -2.3363    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.6196    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    1.0136    1.0426 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
 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
  1 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

  Mrv1533004241521342D          

 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 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
  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>
HMDB0243988

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)

> <INCHI_KEY>
IWUCXVSUMQZMFG-UHFFFAOYSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.207

> <EXACT_MASS>
244.080769502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.475469040878416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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-carboxamide

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.7682973950000003

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.561724634545378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878700833908924

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1589688807359821

> <JCHEM_POLAR_SURFACE_AREA>
143.72000000000003

> <JCHEM_REFRACTIVITY>
64.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribavirin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259431
     RDKit          3D
alpha-Ribavirin
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.4643    0.3668   -0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.4385   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.9507   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0864   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.6702    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -1.0272    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.6688   -0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -0.9014   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.0805   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.0210   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    1.4448   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    2.2735   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.3965    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.4710    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -0.7020    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.3750    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.1050   -0.9474 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -0.1470   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.9002    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.5221    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -1.9290   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.6354   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.7697   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    1.4721   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    2.6624    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    0.4492    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -2.3363    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.6196    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    1.0136    1.0426 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
 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
  1 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       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  O   UNK     0       1.297  -6.899   0.000  0.00  0.00           O+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    HMDB0259431
HETATM    1  N1  UNL     1       5.464   0.367  -0.165  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.278   0.439  -0.917  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.287   0.951  -2.047  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.045  -0.086  -0.370  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.878  -0.670   0.840  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.596  -1.027   0.990  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.944  -0.669  -0.130  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.472  -0.901  -0.323  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.063   0.080  -1.111  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.426   0.021  -0.814  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.959   1.445  -1.035  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.262   2.273  -0.169  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.567  -0.397   0.603  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.415  -1.471   0.808  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.158  -0.702   1.030  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.552   0.375   1.680  1.00  0.00           O  
HETATM   17  N4  UNL     1       1.809  -0.105  -0.947  1.00  0.00           N  
HETATM   18  H1  UNL     1       6.317  -0.147  -0.406  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.487   0.900   0.753  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.161  -1.522   1.869  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.677  -1.929  -0.686  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.979  -0.635  -1.511  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.721   1.770  -2.068  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.056   1.472  -0.843  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.827   2.662   0.545  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.924   0.449   1.224  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.019  -2.336   0.532  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.058  -1.620   1.624  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.130   1.014   1.043  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3    4
CONECT    4    5   17   17
CONECT    5    6    6
CONECT    6    7   20
CONECT    7    8   17
CONECT    8    9   15   21
CONECT    9   10
CONECT   10   11   13   22
CONECT   11   12   23   24
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0259431
     RDKit          3D
alpha-Ribavirin
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.4643    0.3668   -0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.4385   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.9507   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0864   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.6702    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -1.0272    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.6688   -0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -0.9014   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.0805   -1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.0210   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    1.4448   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    2.2735   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.3965    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.4710    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -0.7020    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.3750    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.1050   -0.9474 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -0.1470   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.9002    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.5221    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -1.9290   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.6354   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.7697   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    1.4721   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    2.6624    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    0.4492    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -2.3363    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.6196    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    1.0136    1.0426 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
 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
  1 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Rebetol	MeSH, HMDB
Ribamide	MeSH, HMDB
Ribamidil	MeSH, HMDB
Ribamidyl	MeSH, HMDB
Ribasphere	MeSH, HMDB
Ribavirin	MeSH, HMDB
Ribovirin	MeSH, HMDB
Tribavirin	MeSH, HMDB
Vilona	MeSH, HMDB
Viramide	MeSH, HMDB
Virazide	MeSH, HMDB
Virazole	MeSH, HMDB

Chemical Formula

C₈H₁₂N₄O₅

Average Molecular Weight

244.207

Monoisotopic Molecular Weight

244.080769502

IUPAC Name

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

Traditional Name

ribavirin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)

InChI Key

IWUCXVSUMQZMFG-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
2-heteroaryl carboxamide
Monosaccharide
Azole
Tetrahydrofuran
Triazole
1,2,4-triazole
Heteroaromatic compound
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	143.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.57 m³·mol⁻¹	ChemAxon
Polarizability	22.48 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]+	157.227	30932474
DeepCCS	[M-H]-	154.869	30932474
DeepCCS	[M-2H]-	188.172	30932474
DeepCCS	[M+Na]+	163.32	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.3	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O	2472.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O	2270.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O	4613.9	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O	2473.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O	2216.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O	4535.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(N)=O)=N1	2459.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(N)=O)=N1	2220.9	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(N)=O)=N1	4551.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1	2517.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1	2320.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TMS,isomer #4	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1	4813.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C)C1O	2449.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C)C1O	2299.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C)C1O	4019.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O[Si](C)(C)C	2469.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O[Si](C)(C)C	2296.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O[Si](C)(C)C	3996.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O)C=N1	2489.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O)C=N1	2373.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O)C=N1	4262.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	2453.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	2254.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C	3956.7	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O)C=N1	2489.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O)C=N1	2338.9	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #5	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O)C=N1	4175.7	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C)C=N1	2463.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C)C=N1	2337.2	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C)C=N1	4200.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C	2561.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C	2575.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TMS,isomer #7	C[Si](C)(C)N(C(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C	4136.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2395.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2295.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3646.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2427.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2404.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	3853.3	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2456.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2393.9	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3828.3	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O	2531.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O	2609.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O	3567.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2423.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2362.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3762.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	2530.1	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	2572.8	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O	3518.1	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	2509.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	2580.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N1	3548.9	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2415.6	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2387.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3443.9	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O	2480.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O	2602.3	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O	3218.3	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O[Si](C)(C)C	2497.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O[Si](C)(C)C	2584.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O)C1O[Si](C)(C)C	3196.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2467.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	2569.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C1O[Si](C)(C)C	3134.7	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2472.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2542.3	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=N2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2872.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O	2743.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O	2507.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O	4614.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O	2733.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O	2451.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O	4494.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(N)=O)=N1	2726.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(N)=O)=N1	2458.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(N)=O)=N1	4518.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1	2752.8	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1	2536.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1	4643.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C(C)(C)C)C1O	2932.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C(C)(C)C)C1O	2759.2	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C(C)(C)C)C1O	4033.1	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O[Si](C)(C)C(C)(C)C	2954.1	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O[Si](C)(C)C(C)(C)C	2753.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O)C1O[Si](C)(C)C(C)(C)C	4008.6	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	2955.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	2815.2	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	4214.7	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	2935.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	2718.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(N)=O)=N2)C1O[Si](C)(C)C(C)(C)C	3966.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	2956.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	2794.3	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	4152.9	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	2937.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	2794.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	4179.1	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C(C)(C)C	3019.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C(C)(C)C	2947.8	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(C2OC(CO)C(O)C2O)C=N1)[Si](C)(C)C(C)(C)C	3919.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3070.3	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2945.8	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(N)=O)=N2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3766.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3110.4	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3060.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3951.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3124.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3053.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3933.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O	3179.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O	3206.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C(O)C1O	3620.1	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3106.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3015.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3876.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3182.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3175.2	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)C1O	3577.9	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3168.4	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3179.2	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3604.6	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)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	3271.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)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	3193.3	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)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	3696.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3314.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3389.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3448.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3340.1	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3377.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3433.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)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	3315.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)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	3340.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)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	3384.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3438.6	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3483.8	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC(C(=O)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	3282.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08nc-9320000000-385cc2e08cf140e0ecee	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 10V, Positive-QTOF	splash10-03di-0910000000-b92809b971bc8eb2e054	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 20V, Positive-QTOF	splash10-01ow-9500000000-73f19728a3d0fd29f2be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 40V, Positive-QTOF	splash10-0002-9100000000-76d3f9bd6138557685d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 10V, Negative-QTOF	splash10-0006-2290000000-1c9e2bece678ea43e06d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 20V, Negative-QTOF	splash10-00kf-9200000000-7a6992a844bc0c8f9da0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 40V, Negative-QTOF	splash10-0006-9200000000-0dfdc401ec288b71a2f2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

4888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5064

PDB ID

Not Available

ChEBI ID

94463

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 1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide (HMDB0243988)

MOL for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

3D MOL for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

3D SDF for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

3D-SDF for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

PDB for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

3D PDB for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

SMILES for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

INCHI for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

Structure for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

3D Structure for HMDB0243988 (1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra