[(2S,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butoxy]phosphonic acid

• ChemBase编号: 1856
• 分子式: C5H12NO9P
• 平均质量: 261.123841
• 单一同位素质量: 261.0249676
• SMILES: ONC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
• Canonical SMILES: ONC(=O)[C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O
• InChI: InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3+,4+/m0/s1
• InChIKey: OHQFMJPEBPCIEQ-PZGQECOJSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butoxy]phosphonic acid
• IUPAC传统名: (2S,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butoxyphosphonic acid
• 别名: 5-Phospho-D-Arabinohydroxamic Acid

登记号

• PubChem SID: 46508349; 160965311
• PubChem CID: 46936302

理论计算性质

JChem

• Acid pKa: 1.4908283
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -6.1196194
• LogD (pH = 7.4): -7.0391498
• Log P: -3.7130997
• 摩尔折射率: 46.7682 cm^3
• 极化性: 19.296383 Å^3
• 极化表面积: 176.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.29
• LOG S: -1.28
• 溶解度: 1.37e+01 g/l

详细说明

DrugBank - DB02093

Drug information: experimental