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

• ChemBase编号: 165988
• 分子式: C12H16FN3O4
• 平均质量: 285.2715432
• 单一同位素质量: 285.11248423
• SMILES: [C@H]12C([C@H](O[C@H]1n1cc(c(nc1=O)N)F)C)OC(O2)(C)C
• Canonical SMILES: C[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cc(F)c(nc1=O)N
• InChI: InChI=1S/C12H16FN3O4/c1-5-7-8(20-12(2,3)19-7)10(18-5)16-4-6(13)9(14)15-11(16)17/h4-5,7-8,10H,1-3H3,(H2,14,15,17)/t5-,7?,8+,10-/m1/s1
• InChIKey: XXYNQHIPVNHJFE-JPUAMRISSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,4R,6R)-2,2,6-trimethyl-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,6R)-2,2,6-trimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoropyrimidin-2-one
• 别名: 5'-Deoxy-2',3'-O-isopropylidene-5-fluorocytidine

登记号

• CAS号: 66335-37-3
• PubChem SID: 162260121
• PubChem CID: 71315496

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15126021
• LogD (pH = 7.4): 0.15126021
• Log P: 0.15126021
• 摩尔折射率: 65.411 cm^3
• 极化性: 25.506794 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid