(2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate

• ChemBase编号: 3247
• 分子式: C5H8FO5-
• 平均质量: 167.1124232
• 单一同位素质量: 167.03557658
• SMILES: O[C@@H]1[C@@H]([O-])O[C@@H](F)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H]([O-])O[C@H]([C@@H]([C@H]1O)O)F
• InChI: InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5+/m1/s1
• InChIKey: CSWSGZBYLQUXQI-VQOCEVNASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate
• 别名: 5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate

登记号

• PubChem SID: 46505913; 160966689
• PubChem CID: 46936721

理论计算性质

JChem

• Acid pKa: 11.184734
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9060982
• LogD (pH = 7.4): -1.9061686
• Log P: -1.9060974
• 摩尔折射率: 40.1602 cm^3
• 极化性: 12.305987 Å^3
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.54
• LOG S: 0.38
• 溶解度: 4.41e+02 g/l

详细说明

DrugBank - DB03586

Drug information: experimental