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

• ChemBase编号: 165933
• 分子式: C6H11FO5
• 平均质量: 182.1469432
• 单一同位素质量: 182.05905167
• SMILES: [C@@H]1([C@@H](C(C(OC1CO)O)O)F)O
• Canonical SMILES: OCC1OC(O)C([C@H]([C@@H]1O)F)O
• InChI: InChI=1S/C6H11FO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2?,3-,4+,5?,6?/m0/s1
• InChIKey: BUMRBAMACDBPKO-ZVGIEJTISA-N

名称和登记号

名称

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

登记号

• CAS号: 14049-03-7; 87764-46-3
• PubChem SID: 162260066
• PubChem CID: 71315462

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

• 溶解度: DMSO; Methanol; Water; Water (10mg/0.2ml)
• 外观: White Solid; White to Off-White Solid
• 熔点: 112-114°C; 152-154°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D235200

Shown to be metabolized in yeast.

参考文献

• Biochem. J., 209 (3)
• 677-685 (1983)
• ACS Symp. Ser., 28, 99-116 (1976)
• Can. J. Biochem., 55, 369 (1977)