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

• ChemBase编号: 3411
• 分子式: C9H12FN2O8P
• 平均质量: 326.1723442
• 单一同位素质量: 326.0315302
• SMILES: O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(F)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1
• InChIKey: HFEKDTCAMMOLQP-DSYKOEDSSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,5R)-5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate

登记号

• PubChem SID: 160966851; 46508904
• PubChem CID: 46936787

理论计算性质

JChem

• Acid pKa: 1.2327573
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.8819177
• LogD (pH = 7.4): -5.143273
• Log P: -1.4387271
• 摩尔折射率: 62.1307 cm^3
• 极化性: 24.717272 Å^3
• 极化表面积: 145.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.28
• LOG S: -1.81
• 溶解度: 5.06e+00 g/l

详细说明

DrugBank - DB03761

Drug information: experimental