3-Desmethyl Istradefylline
3-Desmethyl Istradefylline · Istradefylline Impurity 13 · 2-Desmethyl Istradefylline · (E)-1,3-diethyl-8-(3-hydroxy-4-methoxystyryl)-7-methyl-3,7-dihydro-1H-purine-2,6-dione · 1,3-Diethyl-8-[(E)-2-(3-hydroxy-4-methoxyphenyl)vinyl]-7-methyl-3 ,7-dihydro-1H-purine-2,6-dione · 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-hydroxy-4-methoxy phenyl)ethenyl)-7-methyl-, (E)- · 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methyl-, (E)- (9CI)
Identifikatoren & physikalische Daten
| CAS No. | 155272-04-1 |
|---|---|
| Summenformel | C19H22N4O4 |
| Durchschnittliche Molmasse | 370,4 g/mol |
| Monoisotopische Masse | 370,1641052 g/mol |
| SMILES | CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(O)c3)n2C)n(CC)c1=O |
| InChIKey | NQIVNUMNTIZJFG-CSKARUKUSA-N |
| PubChem CID | 6448949 |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 87,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 598 |
| InChI | InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-14(27-4)13(24)11-12/h7-11,24H,5-6H2,1-4H3/b10-8+ |
| InChIKey | NQIVNUMNTIZJFG-CSKARUKUSA-N |
| SMILES | N1(C)C2=C(N(CC)C(=O)N(CC)C2=O)N=C1/C=C/C1=CC=C(OC)C(O)=C1 |
Anwendungen & Verwendung
Verwenden
3-Desmethyl Istradefylline is an impurity of Istradefylline, a medication used as an add-on treatment to levodopa/carbidopa in adults with Parkinsons disease. It can be used as an impurity control for testing drug quality and is often used in pharmaceutical production.