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

• ChemBase编号: 99570
• 分子式: C6H11FO5
• 平均质量: 182.1469432
• 单一同位素质量: 182.05905167
• SMILES: O1C(O)C(O)C(F)C(C1CO)O
• Canonical SMILES: OCC1OC(O)C(C(C1O)F)O
• InChI: InChI=1S/C6H11FO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2
• InChIKey: BUMRBAMACDBPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
• IUPAC传统名: 4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
• 别名: 3-Deoxy-3-fluoro-D-mannose; 3-Deoxy-3-fluoro-D-glucose

登记号

• MDL号: MFCD09749883; MFCD00063302
• PubChem SID: 162085833
• PubChem CID: 3832553

理论计算性质

• Acid pKa: 11.255882
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.041448
• LogD (pH = 7.4): -2.041508
• Log P: -2.0414474
• 摩尔折射率: 34.2313 cm^3
• 极化性: 14.34486 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

分子性质

理化性质

• 熔点: 152-154°C

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - PC7312

Metabolized by yeast cells.

Apollo Scientific Ltd - PC7307

Phosphorylated in vivo & transported across cell membranes, where it enters the metabolic cycle in a similar fashion to glucose but does not complete the cycle