phosphoperoxol ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrogen

• ChemBase编号: 73264
• 分子式: C16H29N2O8P
• 平均质量: 408.383821
• 单一同位素质量: 408.16615253
• SMILES: [C@@H]1([C@@H]([C@H](CC(=C1)C(=O)OCC)N)NC(=O)C)OC(CC)CC.P(=O)(=O)OO
• Canonical SMILES: OOP(=O)=O.CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)NC(=O)C)OC(CC)CC
• InChI: InChI=1S/C16H28N2O4.HO4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-4-5(2)3/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H/t13-,14+,15+;/m0./s1
• InChIKey: JBTFXCKJYNSRNQ-ONAKXNSWSA-N

名称和登记号

名称

• IUPAC标准名: phosphoperoxol ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrogen
• IUPAC传统名: oseltamivir phosphoperoxol hydrogen(.)
• 别名: Tamiflu; Oseltamivir phosphate

登记号

• CAS号: 204255-11-8
• PubChem SID: 162038184
• PubChem CID: 56971652

理论计算性质

• Acid pKa: 14.033634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8032612
• LogD (pH = 7.4): -0.7199175
• Log P: 1.1625985
• 摩尔折射率: 84.2034 cm^3
• 极化性: 33.440342 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: phosphate

详细说明

Selleck Chemicals - S2597

Research Area: Infection
Biological Activity:
Oseltamivir phosphate (Tamiflu) is a competitive neuraminidase inhibitor. The prodrug oseltamivir phosphate (Tamiflu) is itself not virally effective; however, once in the liver, it is converted by natural chemical processes, hydrolysed hepatically to its active metabolite, the free carboxylate of oseltamivir (GS4071). Oseltamivir phosphate (Tamiflu) serves as a competitive inhibitor towards sialic acid, found on the surface proteins of normal host cells. By blocking the activity of the viral neuraminidase enzyme, oseltamivir phosphate (Tamiflu) prevents new viral particles from being released by infected cells. Oseltamivir phosphate (Tamiflu) is an antiviral drug that slows the spread of influenza (flu) virus between cells in the body by stopping the virus from chemically cutting ties with its host cell. [1][2][3] References on Oseltamivir phosphate (Tamiflu)[1] http://en.wikipedia.org/wiki/Oseltamivir, , [2] PLoS Comput Biol., 2010 Sep 23, 6(9)[3] Microbes Infect., 2010 Sep, 12(10):778-83

参考文献

• Le L et al. PLoS Comput Biol. 2010 Sep 23; 6(9).