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Oseltamivir phosphate

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Name

Oseltamivir phosphate

EINECS
CAS No. 204255-11-8 Density 1.08g/cm3
Solubility Melting Point 196-198°C
Formula C16H28N2O4.H3PO4 Boiling Point 473.3 °C at 760 mmHg
Molecular Weight 410.40 Flash Point 240 °C
Transport Information Appearance white cyrstalline solid
Safety Risk Codes
Molecular Structure Molecular Structure of 204255-11-8 (Oseltamivir phosphate) Hazard Symbols
Synonyms

Oseltamivir Phosphate [USAN];ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-cyclohexene-1-carboxylate; phosphoric acid;GS4104;Ro-64-0796;Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1);Tamiflu (TN);GS4071;Tamiflu (*Phosphate salt 1:1*);1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-, phosphate (1:1);Oseltamivir phosphate (JAN/USAN);

 

Oseltamivir phosphate History

In Japan, Oseltamivir(204255-11-8) is marketed by Chugai Pharmaceutical Co., which is more than 50% owned by Roche

Oseltamivir phosphate Consensus Reports

Oseltamivir(204255-11-8) acts as a transition-state analogue inhibitor of influenza neuraminidase, preventing progeny virions from detaching from infected cells.

Oseltamivir phosphate Specification

The Oseltamivir phosphate, with its CAS registry number 204255-11-8, has the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate; phosphoric acid. For being a kind of white cyrstalline solid, it is usually applied as an antiviral drug, with its product categories including API; Intermediates & Fine Chemicals; Pharmaceuticals; Ring Systems; Oseltamivir; Influenza Viruses.

The characteristics of this chemical are as below: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.02; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.25; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 24.06; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 59.08; (13)Flash Point: 240 °C; (14)Enthalpy of Vaporization: 73.64 kJ/mol; (15)Boiling Point: 473.3 °C at 760 mmHg; (16)Vapour Pressure: 3.98E-09 mmHg at 25°C; (17)Exact Mass: 410.181802; (18)MonoIsotopic Mass: 410.181802; (19)Topological Polar Surface Area: 168; (20)Heavy Atom Count: 27; (21)Complexity: 468.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O
(2)Isomeric SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O
(3)InChI: InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1
(4)InChIKey: PGZUMBJQJWIWGJ-ONAKXNSWSA-N 

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