(2R,3R,4R,5S)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl acetate

• ChemBase编号: 87930
• 分子式: C10H17NO7
• 平均质量: 263.24448
• 单一同位素质量: 263.10050189
• SMILES: OC[C@@H]([C@H]([C@@H]([C@H](C=O)NC(=O)C)OC(=O)C)O)O
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@H](CO)O)O)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C10H17NO7/c1-5(14)11-7(3-12)10(18-6(2)15)9(17)8(16)4-13/h3,7-10,13,16-17H,4H2,1-2H3,(H,11,14)/t7-,8-,9+,10+/m0/s1
• InChIKey: UYTJOJMXRBQBKF-AXTSPUMRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl acetate
• IUPAC传统名: (2R,3R,4R,5S)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl acetate
• 别名: 2-Acetamido-3-O-acetyl-2-deoxy-D-glucopyranose; 2-Acetamido-3-O-acetyl-2-deoxy-D-glucose; N-Acetylglucosamine 3-acetate; 2-Acetamido-2-deoxy-D-glucose 3-acetate

登记号

• CAS号: 51449-93-5
• MDL号: MFCD01320360
• PubChem SID: 162074970
• PubChem CID: 71299530

理论计算性质

• Acid pKa: 11.4206505
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.415271
• LogD (pH = 7.4): -3.4153109
• Log P: -3.4152703
• 摩尔折射率: 57.5984 cm^3
• 极化性: 23.350677 Å^3
• 极化表面积: 133.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 166-168°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

详细说明

Apollo Scientific Ltd - OR3750T

A synthetic intermediate in carbohydrate chemistry.