[4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butoxy]phosphonic acid

• ChemBase编号: 5644
• 分子式: C8H12ClN2O6P
• 平均质量: 298.617441
• 单一同位素质量: 298.01215042
• SMILES: [nH]1c(=O)[nH]c(Cl)c(CCCCOP(=O)(O)O)c1=O
• Canonical SMILES: Clc1[nH]c(=O)[nH]c(=O)c1CCCCOP(=O)(O)O
• InChI: InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
• InChIKey: DAUATIBSDSXXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butoxy]phosphonic acid
• IUPAC传统名: 4-(4-chloro-2,6-dioxo-1,3-dihydropyrimidin-5-yl)butoxyphosphonic acid
• 别名: 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE

登记号

• PubChem SID: 99444487; 160969071
• PubChem CID: 11987823

理论计算性质

JChem

• Acid pKa: 1.8077557
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3929696
• LogD (pH = 7.4): -3.081238
• Log P: -0.016967952
• 摩尔折射率: 71.7812 cm^3
• 极化性: 24.121021 Å^3
• 极化表面积: 124.96 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: -0.58
• LOG S: -2.33
• 溶解度: 1.39e+00 g/l

详细说明

DrugBank - DB08016

Drug information: experimental