[(2S,3S)-2,3-dihydroxy-3-(hydroxycarbamoyl)propoxy]phosphonic acid

• ChemBase编号: 4069
• 分子式: C4H10NO8P
• 平均质量: 231.097861
• 单一同位素质量: 231.01440292
• SMILES: ONC(=O)[C@@H](O)[C@@H](O)COP(=O)(O)O
• Canonical SMILES: ONC(=O)[C@H]([C@H](COP(=O)(O)O)O)O
• InChI: InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m0/s1
• InChIKey: JJQQOJRGUHNREK-HRFVKAFMSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3S)-2,3-dihydroxy-3-(hydroxycarbamoyl)propoxy]phosphonic acid
• IUPAC传统名: (2S,3S)-2,3-dihydroxy-3-(hydroxycarbamoyl)propoxyphosphonic acid
• 别名: 4-Phospho-D-Erythronohydroxamic Acid

登记号

• PubChem SID: 160967503; 46505228
• PubChem CID: 46936989

理论计算性质

JChem

• Acid pKa: 1.4747525
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -5.4910693
• LogD (pH = 7.4): -6.4225364
• Log P: -3.0827649
• 摩尔折射率: 40.8057 cm^3
• 极化性: 16.788113 Å^3
• 极化表面积: 156.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.91
• LOG S: -1.31
• 溶解度: 1.14e+01 g/l

详细说明

DrugBank - DB04496

Drug information: experimental