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

• ChemBase编号: 2893
• 分子式: C10H14FN2O7P
• 平均质量: 324.1995242
• 单一同位素质量: 324.05226565
• SMILES: n1(cc(c(=O)[nH]c1=O)C)[C@@H]1O[C@@H]([C@@H](F)C1)COP(=O)(O)O
• Canonical SMILES: F[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
• InChIKey: GGCAVPJXJISBOA-XLPZGREQSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-3-fluoro-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,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester

登记号

• PubChem SID: 46505533; 160966340
• PubChem CID: 447405

理论计算性质

JChem

• Acid pKa: 1.2178723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7943237
• LogD (pH = 7.4): -3.8901477
• Log P: -0.35152784
• 摩尔折射率: 64.5928 cm^3
• 极化性: 25.750584 Å^3
• 极化表面积: 125.4 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: -0.81
• LOG S: -1.73
• 溶解度: 6.05e+00 g/l

详细说明

DrugBank - DB03195

Drug information: experimental