[({[(2R,3S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 3693
• 分子式: C9H13FN2O10P2
• 平均质量: 390.1528452
• 单一同位素质量: 390.00294611
• SMILES: OP(=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](C[C@@H]1F)n1ccc(=O)[nH]c1=O
• Canonical SMILES: F[C@H]1C[C@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8-/m0/s1
• InChIKey: WLQBZMZTRNPUDL-BBVRLYRLSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2R,3S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: @fudp
• 别名: Fudp

登记号

• PubChem SID: 46506763; 160967131
• PubChem CID: 46936877

理论计算性质

JChem

• Acid pKa: 1.7517215
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -5.583688
• LogD (pH = 7.4): -6.216698
• Log P: -1.1688768
• 摩尔折射率: 71.1086 cm^3
• 极化性: 28.780586 Å^3
• 极化表面积: 171.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.4
• LOG S: -1.68
• 溶解度: 8.13e+00 g/l

详细说明

DrugBank - DB04068

Drug information: experimental