[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(3-cyano-1H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 165135
• Molecular Formular: C14H16N4O7
• Molecular Mass: 352.29944
• Monoisotopic Mass: 352.10189887
• SMILES: n1c(nn(c1)[C@H]1[C@@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)C#N
• Canonical SMILES: N#Cc1ncn(n1)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C14H16N4O7/c1-7(19)22-5-10-12(23-8(2)20)13(24-9(3)21)14(25-10)18-6-16-11(4-15)17-18/h6,10,12-14H,5H2,1-3H3/t10-,12-,13-,14-/m1/s1
• InChIKey: IXMTWJNGXZIMAL-FMKGYKFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(3-cyano-1H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(3-cyano-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
• Synonyms: 1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carbonitrile; 3-Cyano-1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1,2,4-triazole

Database IDs

• CAS Number: 40371-99-1
• PubChem SID: 162259268
• PubChem CID: 13456801

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.4548199
• LogD (pH = 7.4): -0.4548199
• Log P: -0.4548199
• Molar Refractivity: 88.6721 cm^3
• Polarizability: 30.973368 Å^3
• Polar Surface Area: 142.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C982175

Viramidine (V673000) derivative.