methyl 1-[(3aR,4R,6R,6aR)-6-[(acetyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-1,2,4-triazole-5-carboxylate

• ChemBase ID: 171921
• Molecular Formular: C14H19N3O7
• Molecular Mass: 341.31656
• Monoisotopic Mass: 341.12229996
• SMILES: [C@H]12[C@H]([C@@H](O[C@@H]1COC(=O)C)n1c(ncn1)C(=O)OC)OC(O2)(C)C
• Canonical SMILES: COC(=O)c1ncnn1[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)COC(=O)C
• InChI: InChI=1S/C14H19N3O7/c1-7(18)21-5-8-9-10(24-14(2,3)23-9)12(22-8)17-11(13(19)20-4)15-6-16-17/h6,8-10,12H,5H2,1-4H3/t8-,9-,10-,12-/m1/s1
• InChIKey: SAFLYGBMCFKROS-DNRKLUKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3aR,4R,6R,6aR)-6-[(acetyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-1,2,4-triazole-5-carboxylate
• IUPAC Traditional name: methyl 2-[(3aR,4R,6R,6aR)-6-[(acetyloxy)methyl]-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate
• Synonyms: 2’,3’-O-Isopropylidene-1-β-D-ribofuranosyl-1H-1,2,4-triazole-5-carboxylic Acid Methyl Ester 5’-O-Acetate; Methyl 1-(2’,3’-O-Isopropylidene-β-D-ribofuranosyl)-1,2,4-triazole-5-carboxylate 5’-O-Acetate; 2',3'-O-Isopropylidene-1-β-D-ribofuranosyl-1,2,4-triazole-5-carboxylic Acid Methyl Ester 5'-O-Acetate

Database IDs

• PubChem SID: 164227831
• PubChem CID: 71749615

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.25553086
• LogD (pH = 7.4): 0.2555309
• Log P: 0.2555309
• Molar Refractivity: 88.6961 cm^3
• Polarizability: 30.792028 Å^3
• Polar Surface Area: 111.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Colourless Syrup

DETAILS

Toronto Research Chemicals - I870075

Byproduct in the preparation of Ribavirin.