1-[(4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-1,2,4-triazole-3-carboxamide

• ChemBase ID: 171913
• Molecular Formular: C11H16N4O5
• Molecular Mass: 284.26854
• Monoisotopic Mass: 284.11206963
• SMILES: [C@@H]12C([C@H](O[C@@H]1CO)n1cnc(n1)C(=O)N)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@@H](C2[C@H]1OC(O2)(C)C)n1cnc(n1)C(=O)N
• InChI: InChI=1S/C11H16N4O5/c1-11(2)19-6-5(3-16)18-10(7(6)20-11)15-4-13-9(14-15)8(12)17/h4-7,10,16H,3H2,1-2H3,(H2,12,17)/t5-,6+,7?,10+/m1/s1
• InChIKey: GFAYNBSWGHNOGJ-ZREGGIPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-1,2,4-triazole-3-carboxamide
• IUPAC Traditional name: 1-[(4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
• Synonyms: 1-(2’,3’-Isopropylidene-α-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide; 2',3'-Isopropylidene α-Ribavirin

Database IDs

• CAS Number: 69313-80-0
• PubChem SID: 164227823
• PubChem CID: 71749611

CALCULATED PROPERTIES

• Acid pKa: 12.024396
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9402287
• LogD (pH = 7.4): -0.94023526
• Log P: -0.9402285
• Molar Refractivity: 76.7814 cm^3
• Polarizability: 25.352362 Å^3
• Polar Surface Area: 121.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Colourless Solid

DETAILS

Toronto Research Chemicals - I868885

Protected Ribavirin impurity B.