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methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxylate
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ChemBase ID:
177519
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Molecular Formular:
C9H13N3O6
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Molecular Mass:
259.21602
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Monoisotopic Mass:
259.08043515
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SMILES and InChIs
SMILES:
[C@@H]1([C@H]([C@@H](O[C@@H]1CO)n1cnc(n1)C(=O)OC)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)OC
InChI:
InChI=1S/C9H13N3O6/c1-17-9(16)7-10-3-12(11-7)8-6(15)5(14)4(2-13)18-8/h3-6,8,13-15H,2H2,1H3/t4-,5-,6-,8-/m1/s1
InChIKey:
RFJYLFZDYHCYNF-UAKXSSHOSA-N
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Cite this record
CBID:177519 http://www.chembase.cn/molecule-177519.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxylate
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IUPAC Traditional name
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methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
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Synonyms
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1-β-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxylic Acid Methyl Ester
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Methyl 1-(β-D-Ribofuranosyl)-1,2,4-triazole-3-carboxylate
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NSC 360639
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Ribavirin Impurity H
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1-β-D-Ribofuranosyl-1,2,4-triazole-3-carboxylic Acid Methyl Ester(Ribavirin Impurity H)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.420823
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-1.890501
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LogD (pH = 7.4)
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-1.8905048
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Log P
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-1.8905008
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Molar Refractivity
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67.5213 cm3
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Polarizability
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22.082506 Å3
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Polar Surface Area
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126.93 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent