(2R,3R,4R,5R,6S)-3-fluoro-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

• ChemBase编号: 4247
• 分子式: C9H15FO8
• 平均质量: 270.2090032
• 单一同位素质量: 270.07509566
• SMILES: OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)[C@H](O)[C@H]1O)C(=O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)F)O)O
• InChI: InChI=1S/C9H15FO8/c10-3-5(14)6(15)8(4(13)2(12)1-11)18-7(3)9(16)17/h2-8,11-15H,1H2,(H,16,17)/t2-,3-,4-,5+,6-,7+,8+/m1/s1
• InChIKey: LYONSLFAVFDWPW-KVCYNOHXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R,6S)-3-fluoro-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• IUPAC传统名: (2R,3R,4R,5R,6S)-3-fluoro-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• 别名: 2-keto-3-deoxy-d-glycero-d-galacto-3-fluoronononic acid; 2,6-anhydro-3-deoxy-3-fluoro-l-arabino-d-galacto-nononic acid; 2,6-anhydro-3-deoxy-3-fluoronononic acid

登记号

• PubChem SID: 46505654; 160967679
• PubChem CID: 5459366

理论计算性质

JChem

• 质子供体: 6
• LogD (pH = 5.5): -5.174808
• LogD (pH = 7.4): -6.6021194
• Log P: -3.247954
• 摩尔折射率: 50.9563 cm^3
• 极化性: 21.214157 Å^3
• 极化表面积: 147.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 3.567335
• 质子受体: 8

ALOGPS 2.1

• Log P: -1.98
• LOG S: -0.26
• 溶解度: 1.48e+02 g/l

详细说明

DrugBank - DB04694

Drug information: experimental