{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3748
• 分子式: C5H11O8P
• 平均质量: 230.109801
• 单一同位素质量: 230.01915394
• SMILES: O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)O[C@@H]([C@H]1O)COP(=O)(O)O
• InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m1/s1
• InChIKey: KTVPXOYAKDPRHY-MBMOQRBOSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: Beta-D-Arabinofuranose-5'-Phosphate; [(2r,3s,4s,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate

登记号

• PubChem SID: 46506522; 46508239; 160967186
• PubChem CID: 46876838

理论计算性质

JChem

• Acid pKa: 1.2226866
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.8677535
• LogD (pH = 7.4): -5.958126
• Log P: -2.4257703
• 摩尔折射率: 40.8338 cm^3
• 极化性: 17.28243 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.07
• LOG S: -0.84
• 溶解度: 3.36e+01 g/l

详细说明

DrugBank - DB04352

Drug information: experimental

DrugBank - DB04127

Drug information: experimental