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

• ChemBase编号: 165961
• 分子式: C6H12O5
• 平均质量: 164.15648
• 单一同位素质量: 164.06847348
• SMILES: [C@@H]1(CC(C(OC1CO)O)O)O
• Canonical SMILES: OCC1OC(O)C(C[C@@H]1O)O
• InChI: InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4?,5?,6?/m0/s1
• InChIKey: RJDIFQMDPPUATQ-ALMVMMGASA-N

名称和登记号

名称

• IUPAC标准名: (5S)-6-(hydroxymethyl)oxane-2,3,5-triol
• IUPAC传统名: (5S)-6-(hydroxymethyl)oxane-2,3,5-triol
• 别名: 3-Deoxy-D-ribo-hexose; 3-Deoxyglucose; 3-Deoxy-D-glucose

登记号

• CAS号: 2490-91-7
• PubChem SID: 162260094
• PubChem CID: 71315479

理论计算性质

• Acid pKa: 11.4305525
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.242245
• LogD (pH = 7.4): -2.242285
• Log P: -2.2422445
• 摩尔折射率: 34.8263 cm^3
• 极化性: 14.43744 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: Methanol; Water
• 外观: White Solid
• 熔点: 129-131°C

详细说明

Toronto Research Chemicals - D239040

Used for treating seizure and paroxysmal disorders.

参考文献

• Tetaud, E., et al.: Biochem. J., 317, 353 (1996)
• Manning, S., et al.: J. Biol. Chem., 277, 30942 (1996)
• Peier, A., et al.: Science, 296, 2046 (1996)