{[(5S,7R,8S,9S)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methoxy}phosphonic acid

• ChemBase编号: 1909
• 分子式: C7H11N2O9P
• 平均质量: 298.144001
• 单一同位素质量: 298.02021657
• SMILES: O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]2(NC(=O)NC2=O)[C@H]1O
• Canonical SMILES: O=C1NC(=O)[C@@]2(N1)O[C@@H]([C@H]([C@@H]2O)O)COP(=O)(O)O
• InChI: InChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4+,7+/m1/s1
• InChIKey: HVXIMXHBUJADCC-MDASVERJSA-N

名称和登记号

名称

• IUPAC标准名: {[(5S,7R,8S,9S)-8,9-dihydroxy-2,4-dioxo-6-oxa-1,3-diazaspiro[4.4]nonan-7-yl]methoxy}phosphonic acid
• IUPAC传统名: hydantocidin-5'-phosphate
• 别名: Hydantocidin-5'-Phosphate; Hydantocidin-5'-Monophosphate

登记号

• PubChem SID: 46507659; 160965364
• PubChem CID: 46936312

理论计算性质

JChem

• Acid pKa: 1.2232407
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -5.595864
• LogD (pH = 7.4): -7.9478974
• Log P: -2.8187282
• 摩尔折射率: 53.8764 cm^3
• 极化性: 22.219364 Å^3
• 极化表面积: 174.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.01
• LOG S: -1.37
• 溶解度: 1.28e+01 g/l

详细说明

DrugBank - DB02493

Drug information: experimental

DrugBank - DB02150

Drug information: experimental