(2S,3S,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol

• ChemBase编号: 1638
• 分子式: C6H12O5
• 平均质量: 164.15648
• 单一同位素质量: 164.06847348
• SMILES: C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1
• InChIKey: SHZGCJCMOBCMKK-QYESYBIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol
• IUPAC传统名: 6-deoxyglucose
• 别名: Alpha-D-Fucose; 6-Deoxy-Alpha-D-Glucose; Fucose; Beta-D-Fucose; Rhamnose; 6-Deoxyglucose

登记号

• PubChem SID: 46507501; 160965095; 46506823
• PubChem CID: 6713579

理论计算性质

JChem

• Acid pKa: 11.30218
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8856299
• LogD (pH = 7.4): -1.8856835
• Log P: -1.8856293
• 摩尔折射率: 34.3797 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: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.39
• LOG S: 0.7
• 溶解度: 8.27e+02 g/l

详细说明

DrugBank - DB03965

Drug information: experimental

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DrugBank - DB04062

Drug information: experimental