(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol

• ChemBase编号: 3041
• 分子式: C9H14N2O6
• 平均质量: 246.21726
• 单一同位素质量: 246.08518618
• SMILES: Cc1nnc(o1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](c2nnc(o2)C)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m0/s1
• InChIKey: HCSFWJQLIPWUFZ-RLMOJYMMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
• 别名: 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole

登记号

• PubChem SID: 46506713; 160966488
• PubChem CID: 46936650

理论计算性质

JChem

• Acid pKa: 12.399714
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.454215
• LogD (pH = 7.4): -3.4542193
• Log P: -3.454215
• 摩尔折射率: 53.9447 cm^3
• 极化性: 21.039913 Å^3
• 极化表面积: 129.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.62
• LOG S: -0.7
• 溶解度: 4.87e+01 g/l

详细说明

DrugBank - DB03354

Drug information: experimental