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

• ChemBase编号: 171881
• 分子式: C12H15ClN2O6
• 平均质量: 318.7103
• 单一同位素质量: 318.06186389
• SMILES: [C@@H]12C([C@@H](O[C@@H]1CO)n1c(=O)[nH]c(=O)c(c1)Cl)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H](C2[C@H]1OC(O2)(C)C)n1cc(Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H15ClN2O6/c1-12(2)20-7-6(4-16)19-10(8(7)21-12)15-3-5(13)9(17)14-11(15)18/h3,6-8,10,16H,4H2,1-2H3,(H,14,17,18)/t6-,7+,8?,10-/m1/s1
• InChIKey: CPZJIGLBUSHTJI-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]-5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloro-3H-pyrimidine-2,4-dione
• 别名: 5-Chloro-2',3'-O-(1-methylethylidene)uridine; 2',3'-O-Isopropylidene-5-chlorouridine

登记号

• CAS号: 81356-82-3
• PubChem SID: 164227791
• PubChem CID: 57370023

理论计算性质

• Acid pKa: 7.96757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.053492323
• LogD (pH = 7.4): -0.15472409
• Log P: -0.052031875
• 摩尔折射率: 69.5639 cm^3
• 极化性: 27.706287 Å^3
• 极化表面积: 97.33 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: Acetone; Chloroform; Ethyl Acetate
• 外观: White Solid