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

• ChemBase编号: 2205
• 分子式: C6H13NO4
• 平均质量: 163.17172
• 单一同位素质量: 163.0844579
• SMILES: C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1N
• Canonical SMILES: C[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1N)O)O
• InChI: InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m0/s1
• InChIKey: RJKBJEZZABBYBA-QYESYBIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol
• IUPAC传统名: (2S,3S,4R,5R,6S)-5-amino-6-methyloxane-2,3,4-triol
• 别名: 4,6-Dideoxy-4-Amino-Alpha-D-Glucose; 4,6-Dideoxy-4-Amino-Beta-D-Glucopyranoside

登记号

• PubChem SID: 46507559; 46507710; 160965658
• PubChem CID: 46936396

理论计算性质

JChem

• Acid pKa: 11.320235
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.739052
• LogD (pH = 7.4): -3.1774533
• Log P: -1.992511
• 摩尔折射率: 36.0372 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: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.12
• LOG S: 0.65
• 溶解度: 7.22e+02 g/l

详细说明

DrugBank - DB02469

Drug information: experimental

DrugBank - DB03439

Drug information: experimental