7-{[(2R,3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase编号: 174497
• 分子式: C16H17N3O7
• 平均质量: 363.32208
• 单一同位素质量: 363.1066499
• SMILES: c1(ccc2c(c1)oc(=O)cc2C)O[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1N=[N+]=[N-])O)O)CO
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@H]1O)O)N=[N+]=[N-]
• InChI: InChI=1S/C16H17N3O7/c1-7-4-12(21)25-10-5-8(2-3-9(7)10)24-16-13(18-19-17)15(23)14(22)11(6-20)26-16/h2-5,11,13-16,20,22-23H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1
• InChIKey: JZSHWIUBDQNWDV-JZYAIQKZSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2R,3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(2R,3R,4R,5R,6R)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methylchromen-2-one
• 别名: 4-Methyl-7-[[2-(azido)-2-deoxy-α-D-galactopyranosyl]oxy]-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2-Azido-2-deoxy-α-D-Galactopyranoside

登记号

• PubChem SID: 164230407
• PubChem CID: 71750678

理论计算性质

• Acid pKa: 12.552047
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.21741955
• LogD (pH = 7.4): 0.21741652
• Log P: 0.33146524
• 摩尔折射率: 86.2484 cm^3
• 极化性: 33.562817 Å^3
• 极化表面积: 134.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Solid