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

• ChemBase编号: 4020
• 分子式: C11H14BrN2O8P
• 平均质量: 413.115221
• 单一同位素质量: 411.96711405
• SMILES: O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(/C=C/Br)c(=O)[nH]c1=O
• Canonical SMILES: Br/C=C/c1cn([C@H]2C[C@H]([C@@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9-/m1/s1
• InChIKey: LKWCVKAHHUJPQO-UDGIAEMFSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,5R)-5-{5-[(E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: bvdu-MP
• 别名: BVP; BVDU-MP

登记号

• PubChem SID: 46507968; 160967455
• PubChem CID: 46936977

理论计算性质

JChem

• Acid pKa: 1.232758
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.0605497
• LogD (pH = 7.4): -4.1484804
• Log P: -0.62013346
• 摩尔折射率: 78.5496 cm^3
• 极化性: 31.138523 Å^3
• 极化表面积: 145.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.76
• LOG S: -2.02
• 溶解度: 3.97e+00 g/l

详细说明

DrugBank - DB04438

Drug information: experimental