(2R,4S,5R,6R)-2-(benzyloxy)-5-(2H3)acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

• ChemBase编号: 159165
• 分子式: C18H25NO9
• 平均质量: 399.3924
• 单一同位素质量: 399.15293139
• SMILES: [C@@H]1([C@@H]([C@@H](C[C@](O1)(OCc1ccccc1)C(=O)O)O)NC(=O)C)[C@@H]([C@@H](CO)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]1O[C@](OCc2ccccc2)(C[C@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
• InChI: InChI=1S/C18H25NO9/c1-10(21)19-14-12(22)7-18(17(25)26,27-9-11-5-3-2-4-6-11)28-16(14)15(24)13(23)8-20/h2-6,12-16,20,22-24H,7-9H2,1H3,(H,19,21)(H,25,26)/t12-,13+,14+,15+,16+,18+/m0/s1
• InChIKey: USDSFROVJNDKEX-DGYIVEFISA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5R,6R)-2-(benzyloxy)-5-(^2H₃)acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• IUPAC传统名: (2R,4S,5R,6R)-2-(benzyloxy)-5-(^2H₃)acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• 别名: 5-(Acetylamino-d3)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranosidonic Acid Benzyl Ether; N-Acetyl-2-O-benzyl-α-D-neuraminic Acid-d3

登记号

• PubChem SID: 162253300
• PubChem CID: 71312835

理论计算性质

• Acid pKa: 3.1818042
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.490804
• LogD (pH = 7.4): -4.644947
• Log P: -1.1963379
• 摩尔折射率: 93.1452 cm^3
• 极化性: 37.51837 Å^3
• 极化表面积: 165.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A170802

Labelled Neuraminic Acid derivative.