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编号: 171921
• 分子式: C14H19N3O7
• 平均质量: 341.31656
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

登记号

• PubChem SID: 164227831
• PubChem CID: 71749615

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.25553086
• LogD (pH = 7.4): 0.2555309
• Log P: 0.2555309
• 摩尔折射率: 88.6961 cm^3
• 极化性: 30.792028 Å^3
• 极化表面积: 111.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Colourless Syrup

详细说明

Toronto Research Chemicals - I870075

Byproduct in the preparation of Ribavirin.