1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro-1,2-dihydropyrimidin-2-one

• ChemBase编号: 165983
• 分子式: C12H15FIN3O4
• 平均质量: 411.1680732
• 单一同位素质量: 411.0091322
• SMILES: [C@H]12C([C@H](O[C@H]1n1cc(c(nc1=O)N)F)CI)OC(O2)(C)C
• Canonical SMILES: IC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cc(F)c(nc1=O)N
• InChI: InChI=1S/C12H15FIN3O4/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)17-4-5(13)9(15)16-11(17)18/h4,6-8,10H,3H2,1-2H3,(H2,15,16,18)/t6-,7?,8+,10-/m1/s1
• InChIKey: ODAZHQCJQUGKRZ-LCFZEIEZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoropyrimidin-2-one
• 别名: 5'-Deoxy-5-fluoro-5'-iodo-2',3'-O-(1-methylethylidene)cytidine; 5'-Deoxy-5'-iodo-2',3'-O-isopropylidene-5-fluorocytidine

登记号

• CAS号: 61787-05-1
• PubChem SID: 162260116
• PubChem CID: 71315492

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9188076
• LogD (pH = 7.4): 0.9188076
• Log P: 0.9188076
• 摩尔折射率: 78.3919 cm^3
• 极化性: 30.796537 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid