[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 160973
• 分子式: C14H20N4O8
• 平均质量: 372.3306
• 单一同位素质量: 372.12811362
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20N4O8/c1-6(19)16-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)17-18-15/h10-14H,5H2,1-4H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: RMCFMPMNMQZHSF-DHGKCCLASA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
• 别名: 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl Azide; Azido 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranoside

登记号

• CAS号: 6205-69-2
• PubChem SID: 162255108
• PubChem CID: 2725015

理论计算性质

• Acid pKa: 12.251501
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1908997
• LogD (pH = 7.4): -1.1909049
• Log P: -1.0768538
• 摩尔折射率: 80.7717 cm^3
• 极化性: 32.65959 Å^3
• 极化表面积: 146.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid
• 熔点: 128-130°C