(2R,4S,5S)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

• ChemBase编号: 88687
• 分子式: C12H21NO9
• 平均质量: 323.29644
• 单一同位素质量: 323.12163126
• SMILES: O1C([C@H]([C@H](C[C@@]1(C(=O)O)OC)O)NC(=O)C)[C@H](O)[C@@H](O)CO
• Canonical SMILES: OC[C@@H]([C@H](C1O[C@](OC)(C[C@@H]([C@@H]1NC(=O)C)O)C(=O)O)O)O
• InChI: InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7-,8-,9+,10?,12+/m0/s1
• InChIKey: NJRVVFURCKKXOD-NTDKSHOESA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5S)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• IUPAC传统名: (2R,4S,5S)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• 别名: 2-O-Methyl-alpha-D-N-acetylneuraminic acid 97%

登记号

• MDL号: MFCD00084809
• PubChem SID: 162075608
• PubChem CID: 71299535

理论计算性质

• Acid pKa: 3.0656354
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -5.3233356
• LogD (pH = 7.4): -6.387094
• Log P: -2.920811
• 摩尔折射率: 68.5326 cm^3
• 极化性: 28.118418 Å^3
• 极化表面积: 165.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 162-165°C

安全信息

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