(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(methyl-oxo-$l^{5}-azanylidene)amino]methoxy}oxane-3,4,5-triol

• ChemBase编号: 126783
• 分子式: C8H16N2O7
• 平均质量: 252.22184
• 单一同位素质量: 252.09575086
• SMILES: [O-]/[N+](=N/CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)/C
• Canonical SMILES: OC[C@H]1O[C@@H](OC/N=[N+](\C)/[O-])[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
• InChIKey: YHLRMABUJXBLCK-JAJWTYFOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(methyl-oxo-$l^{5}-azanylidene)amino]methoxy}oxane-3,4,5-triol
• IUPAC系统名: [(E)-Methyl-ONN-azoxy]methyl β-D-glucopyranoside
• IUPAC传统名: cykazine
• 别名: β-D-Glucosyloxyazoxymethane; Methylazoxymethanol β-D-glucoside; Cycas revoluta glucoside; Cycasin

登记号

• CAS号: 14901-08-7
• PubChem SID: 162221111
• PubChem CID: 6321404
• 维基百科标题: Cycasin

理论计算性质

• Acid pKa: 12.207968
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.193865
• LogD (pH = 7.4): -3.1905513
• Log P: -3.1905005
• 摩尔折射率: 52.0523 cm^3
• 极化性: 21.462406 Å^3
• 极化表面积: 140.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true