{[(2R,3S,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 2946
• 分子式: C12H19N2O8P
• 平均质量: 350.261621
• 单一同位素质量: 350.08790221
• SMILES: CO[C@@H]1[C@@H](C)[C@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• Canonical SMILES: CO[C@@H]1[C@@H](C)[C@@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O
• InChI: InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9+,11+/m0/s1
• InChIKey: MCXXETKRWYMFCI-WYOJIJJFSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: 2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate

登记号

• PubChem SID: 160966393; 46504535
• PubChem CID: 46936620

理论计算性质

JChem

• Acid pKa: 1.2969114
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7611187
• LogD (pH = 7.4): -3.799005
• Log P: -0.33051294
• 摩尔折射率: 75.8661 cm^3
• 极化性: 30.225977 Å^3
• 极化表面积: 134.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.8
• LOG S: -1.86
• 溶解度: 4.89e+00 g/l

详细说明

DrugBank - DB03249

Drug information: experimental