6-{1,2-dihydroxy-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propyl}-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid amine

• ChemBase编号: 103405
• 分子式: C21H28N2O11
• 平均质量: 484.45382
• 单一同位素质量: 484.16930973
• SMILES: N.CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)COc1cc2c(cc1)c(C)cc(=O)o2)C(=O)O
• Canonical SMILES: CC(=O)NC1C(O)CC(OC1C(C(COc1ccc2c(c1)oc(=O)cc2C)O)O)(O)C(=O)O.N
• InChI: InChI=1S/C21H25NO11.H3N/c1-9-5-16(26)32-15-6-11(3-4-12(9)15)31-8-14(25)18(27)19-17(22-10(2)23)13(24)7-21(30,33-19)20(28)29;/h3-6,13-14,17-19,24-25,27,30H,7-8H2,1-2H3,(H,22,23)(H,28,29);1H3
• InChIKey: HPDIEBHUDIBLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,2-dihydroxy-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propyl}-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid amine
• IUPAC传统名: 6-{1,2-dihydroxy-3-[(4-methyl-2-oxochromen-7-yl)oxy]propyl}-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid amine
• 别名: 4-METHYLUMBELLIFERYL-N-ACETYL-α-D-NEURAMINIDE

登记号

• PubChem SID: 162105834
• PubChem CID: 44134829

理论计算性质

• Acid pKa: 2.7857552
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -3.7737439
• LogD (pH = 7.4): -4.6155267
• Log P: -1.1202775
• 摩尔折射率: 107.813896 cm^3
• 极化性: 42.96316 Å^3
• 极化表面积: 192.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C

详细说明

MP Biomedicals - 02151682

Ammonium Salt Substrate for the fluorimetric, phosphorimetric and spectrophotometric assay of neuraminidases