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

• ChemBase编号: 159378
• 分子式: C11H19NO9
• 平均质量: 309.26986
• 单一同位素质量: 309.10598119
• SMILES: [C@@H]1([C@@H]([C@@H](C[C@@](O1)(O)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@@](O)(C[C@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
• InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
• InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R,6R)-5-(^2H₃)acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R,6R)-5-(^2H₃)acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• 别名: 5-(Acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic Acid-d3; NANA-d3; N-Acetylsialic Acid-d3; Sialic Acid-d3; N-Acetylneuraminic Acid-d3

登记号

• PubChem SID: 162253513
• PubChem CID: 71312959

理论计算性质

• Acid pKa: 2.9967961
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -6.0295753
• LogD (pH = 7.4): -7.0390115
• Log P: -3.5639374
• 摩尔折射率: 63.7814 cm^3
• 极化性: 26.256002 Å^3
• 极化表面积: 176.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A187002

Labelled Neuraminic Acid derivative.