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

• ChemBase编号: 2854
• 分子式: C9H12FN2O8P
• 平均质量: 326.1723442
• 单一同位素质量: 326.0315302
• SMILES: OC[C@@H]1O[C@H]([C@H](F)[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)F)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1
• InChIKey: IFIXUMAFUNKIAA-MLQRGLMKSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid
• 别名: 1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione

登记号

• PubChem SID: 46507005; 160966301
• PubChem CID: 46936585

理论计算性质

JChem

• Acid pKa: 0.5773821
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.27134
• LogD (pH = 7.4): -5.7253675
• Log P: -1.6477164
• 摩尔折射率: 61.7464 cm^3
• 极化性: 24.709314 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: -0.68
• LOG S: -1.56
• 溶解度: 8.91e+00 g/l

详细说明

DrugBank - DB03155

Drug information: experimental