(2S,3S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,5-diol

• ChemBase编号: 2424
• 分子式: C6H13NO4
• 平均质量: 163.17172
• 单一同位素质量: 163.0844579
• SMILES: N[C@H]1C[C@@H](O)[C@H](CO)O[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H](C[C@H]1O)N
• InChI: InChI=1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6-/m0/s1
• InChIKey: SNDZDGQLFKEBLF-FSIIMWSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,5-diol
• IUPAC传统名: @3-deoxy-D-glucosamine
• 别名: 3-Deoxy-D-Glucosamine

登记号

• PubChem SID: 160965875; 46506351
• PubChem CID: 46936460

理论计算性质

JChem

• Acid pKa: 11.842721
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.176147
• LogD (pH = 7.4): -3.7086325
• Log P: -2.3491263
• 摩尔折射率: 36.4838 cm^3
• 极化性: 15.257229 Å^3
• 极化表面积: 95.94 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: -2.33
• LOG S: 0.72
• 溶解度: 8.49e+02 g/l

详细说明

DrugBank - DB02700

Drug information: experimental