{[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 5293
• 分子式: C12H15F2O6P
• 平均质量: 324.2144674
• 单一同位素质量: 324.05743127
• SMILES: P(=O)(O)(O)OC[C@H]1O[C@H](C[C@@H]1O)c1c(cc(c(C)c1)F)F
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1cc(C)c(cc1F)F
• InChI: InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
• InChIKey: NMMWBGNJJMNAIJ-QJPTWQEYSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE

登记号

• PubChem SID: 99444123; 160968722
• PubChem CID: 46937086

理论计算性质

JChem

• Acid pKa: 1.2363636
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2279642
• LogD (pH = 7.4): -2.308485
• Log P: 1.2118138
• 摩尔折射率: 68.4636 cm^3
• 极化性: 26.564936 Å^3
• 极化表面积: 96.22 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: 0.25
• LOG S: -2.19
• 溶解度: 2.10e+00 g/l

详细说明

DrugBank - DB07652

Drug information: experimental