(2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 89378
• 分子式: C6H12O5
• 平均质量: 164.15648
• 单一同位素质量: 164.06847348
• SMILES: O[C@@H]1[C@@H]([C@H](O[C@@H]1CO)CO)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@H]([C@H]1O)O)CO
• InChI: InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5-,6+/m1/s1
• InChIKey: MCHWWJLLPNDHGL-KAZBKCHUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
• 别名: (2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)tetrahydrofuran-3,4-diol; NSC 129241; 2,5-Anhydro-D-mannitol

登记号

• CAS号: 41107-82-8
• MDL号: MFCD00012443
• PubChem SID: 162076258
• PubChem CID: 6553877

理论计算性质

• Acid pKa: 12.753447
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5683153
• LogD (pH = 7.4): -2.5683172
• Log P: -2.5683153
• 摩尔折射率: 34.8935 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: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100-101°C

安全信息

• 保存注意事项: Irritant/Store at -20oC

详细说明

Apollo Scientific Ltd - OR4900T

Regulates carbohydrate metabolism. Inhibits gluconeogenesis from lactate, pyruvate & from substratesthat enter the gluconeogenic pathway.