(2R,3S,4R,5R,6S)-2-[(S)-amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 2978
• 分子式: C7H14N4O6
• 平均质量: 250.20926
• 单一同位素质量: 250.09133419
• SMILES: N[C@@H](O)[C@@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@]1(O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)[C@H](O)N
• InChI: InChI=1S/C7H14N4O6/c8-6(16)7(10-11-9)5(15)4(14)3(13)2(1-12)17-7/h2-6,12-16H,1,8H2/t2-,3-,4+,5-,6-,7+/m0/s1
• InChIKey: LAKOUYZWWLMCSL-IEMWZLDZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-2-[(S)-amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4R,5R,6S)-2-[(S)-amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide

登记号

• PubChem SID: 160966425; 46509005
• PubChem CID: 46936631

理论计算性质

JChem

• Acid pKa: 4.123196
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -5.0997953
• LogD (pH = 7.4): -3.511847
• Log P: -4.6537375
• 摩尔折射率: 51.3032 cm^3
• 极化性: 20.891819 Å^3
• 极化表面积: 165.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.41
• LOG S: -0.66
• 溶解度: 5.46e+01 g/l

详细说明

DrugBank - DB03286

Drug information: experimental