1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(2H3)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 174359
• 分子式: C11H16N2O5
• 平均质量: 256.25514
• 单一同位素质量: 256.10592162
• SMILES: [nH]1c(=O)c(cn(c1=O)[C@H]1C[C@@H]([C@H](O1)CO)OC)C
• Canonical SMILES: CO[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(17-2)8(5-14)18-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1
• InChIKey: ZGBKEOLAPVBJFC-DJLDLDEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(^2H₃)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(^2H₃)methyl-3H-pyrimidine-2,4-dione
• 别名: 3’-Methoxy-3’-deoxythymidine-d3; 3'-O-Methyl Thymidine-d3

登记号

• PubChem SID: 164230269
• PubChem CID: 71750617

理论计算性质

• Acid pKa: 9.960317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47594196
• LogD (pH = 7.4): -0.47710708
• Log P: -0.47592708
• 摩尔折射率: 60.1632 cm^3
• 极化性: 23.883001 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Blue Solid

详细说明

Toronto Research Chemicals - M330747

An intermediate in the preparation of anti-HIV pharmaceuticals

参考文献

• Jie, L., et al.: J. Med. Chem., 33, 2481 (1990)
• McGuigan, C., et al.: Bioorg. Med. Chem. Lett., 3, 1207 (1990)