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

• ChemBase编号: 171880
• 分子式: C12H16ClN3O5
• 平均质量: 317.72554
• 单一同位素质量: 317.07784831
• SMILES: [C@@H]12C([C@@H](O[C@@H]1CO)n1c(=O)nc(c(c1)Cl)N)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H](C2[C@H]1OC(O2)(C)C)n1cc(Cl)c(nc1=O)N
• InChI: InChI=1S/C12H16ClN3O5/c1-12(2)20-7-6(4-17)19-10(8(7)21-12)16-3-5(13)9(14)15-11(16)18/h3,6-8,10,17H,4H2,1-2H3,(H2,14,15,18)/t6-,7+,8?,10-/m1/s1
• InChIKey: PHVNOARWMFWTCA-KIUGWDQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-amino-5-chloro-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-chloropyrimidin-2-one
• 别名: 2',3'-O-Isopropylidene-5-chlorocytidine

登记号

• PubChem SID: 164227790
• PubChem CID: 71749600

理论计算性质

• Acid pKa: 14.584346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.43430704
• LogD (pH = 7.4): -0.43430704
• Log P: -0.434307
• 摩尔折射率: 71.5431 cm^3
• 极化性: 28.294281 Å^3
• 极化表面积: 106.61 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; DMF; Methanol
• 外观: White to Off-White Solid
• 熔点: 102-105°C

安全信息

• 保存条件: -20°C Freezer