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57198-02-4 molecular structure
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1-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide

ChemBase ID: 177509
Molecular Formular: C8H12N4O5
Molecular Mass: 244.20468
Monoisotopic Mass: 244.0807695
SMILES and InChIs

SMILES:
[C@H]1(C([C@H](O[C@@H]1CO)n1cnc(n1)C(=O)N)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](C([C@H]1O)O)n1cnc(n1)C(=O)N
InChI:
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)/t3-,4+,5?,8+/m1/s1
InChIKey:
IWUCXVSUMQZMFG-AOKVRREPSA-N

Cite this record

CBID:177509 http://www.chembase.cn/molecule-177509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide
IUPAC Traditional name
1-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
Synonyms
1-α-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide
Ribavirin Impurity B
α-Ribavirin (Ribavirin Impurity B)
CAS Number
57198-02-4
PubChem SID
164233419
PubChem CID
46782878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R414470 external link Add to cart
PubChem 46782878 external link
Data Source Data ID Price
TRC
R414470 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.878701  H Acceptors
H Donor LogD (pH = 5.5) -2.7682977 
LogD (pH = 7.4) -2.7683082  Log P -2.7682974 
Molar Refractivity 64.5744 cm3 Polarizability 20.505037 Å3
Polar Surface Area 143.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
152-155°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R414470 external link
Ribavirin impurity B. The α-anomer of Ribavirin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fernandez, H., et al.: Eur. J. Epidemiol., 2, 1 (1986)
  • • Liao, H.J. and Stollar, V.: Antiviral Res., 22, 285 (1986)
  • • Honda, Y., et al.: Antimicrob. Agents Chemother., 38, 653 (1986)
  • • Reichard, O., et al.: Lancet, 351, 83 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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