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

• ChemBase编号: 2396
• 分子式: C6H12O5
• 平均质量: 164.15648
• 单一同位素质量: 164.06847348
• SMILES: OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1
• Canonical SMILES: OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O)O
• InChI: InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m0/s1
• InChIKey: HDEMQQHXNOJATE-UNTFVMJOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,6S)-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC传统名: @4-deoxy-α-D-glucose
• 别名: 4-Deoxy-Alpha-D-Glucose

登记号

• PubChem SID: 46508502; 160965847
• PubChem CID: 447629

理论计算性质

JChem

• Acid pKa: 11.327487
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2422452
• LogD (pH = 7.4): -2.2422957
• 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

ALOGPS 2.1

• Log P: -2.55
• LOG S: 0.79
• 溶解度: 1.02e+03 g/l

详细说明

DrugBank - DB02670

Drug information: experimental