N-[(3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 88772
• 分子式: C8H15NO6
• 平均质量: 221.2078
• 单一同位素质量: 221.08993721
• SMILES: O1[C@@H](CO)[C@H]([C@@H]([C@@H](C1O)NC(=O)C)O)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7+,8?/m0/s1
• InChIKey: OVRNDRQMDRJTHS-QKVVPUOZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: N-Acetyl-D-mannosamine; N-[(3S,4R,5S,6R)-6-(Hydroxymethyl)tetrahydro-2,4,5-trihydroxy-2H-pyran-3-yl]acetamide; 2-(Acetamido)-2-deoxy-D-mannopyranose

登记号

• PubChem SID: 162104648
• PubChem CID: 71300050

理论计算性质

• Acid pKa: 11.60413
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.2205749
• LogD (pH = 7.4): -3.2206008
• Log P: -3.2205744
• 摩尔折射率: 47.0247 cm^3
• 极化性: 19.398714 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Light Sensitive/Store at -20°C