HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ro 64-0802
Oseltamivir carboxylate · Oseltamivir impurity C · (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid · Gs4071 · Gs 4071 · Gs-4071 · Aids095377 · Aids-095377
Identifikatoren & physikalische Daten
| CAS No. | 187227-45-8 |
|---|---|
| Summenformel | C14H24N2O4 |
| Durchschnittliche Molmasse | 284,35 g/mol |
| Monoisotopische Masse | 284,17360725 g/mol |
| SMILES | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O |
| InChIKey | NENPYTRHICXVCS-YNEHKIRRSA-N |
| PubChem CID | 449381 |
| ChEMBL | CHEMBL2296412 |
| ChEBI | CHEBI:73139 |
| DTXSID | DTXSID50171996 |
Chemische & physikalische Eigenschaften
| XLogP | -1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 102 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 391 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Schmelzpunkt | 183-185°C |
| Siedepunkt | 508.7±50.0 °C(Predicted) |
| Dichte | 1.15±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,2-8°C |
| Löslichkeit | ≥14.2 mg/mL in DMSO≥46.1 mg/mL in H2O with gentle warming≥97 mg/mL in EtOH with gentle warming |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.13±0.60(Predicted) |
| Farbe | White to off-white |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 |
| InChIKey | NENPYTRHICXVCS-YNEHKIRRSA-N |
| SMILES | C1(C(O)=O)C[C@H](N)[C@@H](NC(C)=O)[C@H](OC(CC)CC)C=1 |
| EPA chemische Informationen | 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)- (187227-45-8) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Zollcode | 9999999999 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Oseltamivir (GS-4104) is an antiviral prodrug targeted against the influenza viruses. Oseltamivir acid is the active metabolite of oseltamivir. It acts as an inhibitor of influenza neuraminidases A and B (IC50 = 0.1 to 4.9 nM for both enzymes), in this way preventing virus budding and release.
Verwenden
Oseltamivir Acid is a metabolite of Oseltamivir (O701000).