(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol

• ChemBase编号: 1980
• 分子式: C6H11FO5
• 平均质量: 182.1469432
• 单一同位素质量: 182.05905167
• SMILES: OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)F
• InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
• InChIKey: ZCXUVYAZINUVJD-QZABAPFNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC传统名: 2-deoxy-2fluoro-glucose
• 别名: 2-Fluoro-2-Deoxy-Beta-D-Galactopyranose; 2-Deoxy-2-Fluoro-Alpha-D-Mannose; 2-Deoxy-2fluoro-Glucose; 2-Deoxy-2-Fluoro-Beta-D-Mannose

登记号

• PubChem SID: 46505606; 46505526; 46507903; 46506090; 160965435
• PubChem CID: 5288324

理论计算性质

JChem

• Acid pKa: 11.021989
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0414488
• LogD (pH = 7.4): -2.041551
• Log P: -2.0414474
• 摩尔折射率: 34.2313 cm^3
• 极化性: 14.345064 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.86
• LOG S: 0.15
• 溶解度: 2.57e+02 g/l

详细说明

DrugBank - DB02228

Drug information: experimental

DrugBank - DB04282

Drug information: experimental

DrugBank - DB04084

Drug information: experimental

DrugBank - DB04483

Drug information: experimental