Wybutoxine
methyl 4-(4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-(methoxycarbonylamino)butanoate
Also Known As: Wybutoxine|Peroxy-Y-base|Peroxywybutine|HO2-Y-imGua|methyl 4-(4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-(methoxycarbonylamino)butanoate|methyl 4-(4,6-dimethyl-9-oxo-4,9-dihydro-1h-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate|1H-Imidazo(1,2-a)purine-7-butanoic acid, 4,9-dihydro-beta-hydroperoxy-alpha-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-, methyl ester|METHYL 4-{4,6-DIMETHYL-9-OXO-1H,4H,9H-IMIDAZO[1,2-A]PURIN-7-YL}-3-HYDROPEROXY-2-[(METHOXYCARBONYL)AMINO]BUTANOATE|2-(Methoxycarbonylamino)-3-hydroperoxy-4-(4,6-dimethyl-9-oxo-4,9-dihydro-1H-imidazo[1,2-a]purine-7-yl)butyric acid methyl ester|alpha-[(Methoxycarbonyl)amino]-beta-hydroperoxy-4,6-dimethyl-9-oxo-4,9-dihydro-1H-imidazo[1,2-a]purine-7-butanoic acid methyl ester|Methyl 4,9-dihydro-b-hydroperoxy-a-[(methoxycarbonyl)amino]-4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purine-7-butanoate, 9CI|Methyl 4,9-dihydro-beta-hydroperoxy-alpha-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-3H-imidazo(1,2-a)purine-7-butanoate|Methyl 4-(4,6-dimethyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-{[hydroxy(methoxy)methylidene]amino}butanoate
| Molecular Formula | C16H20N6O7 |
|---|---|
| Molecular Weight | 408.13934 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 408.13934 |
| Monoisotopic Mass | 408.13934 |
| Heavy Atoms | 29 |
| Complexity | 651.0 |
Chemical Identifiers
| CAS Number | 4097-27-2 |
|---|---|
| SMILES | CC1=C(N2C(=O)C3=C(N=CN3)N(C2=N1)C)CC(C(C(=O)OC)NC(=O)OC)OO |
| InChIKey | FRYWGCQTDZARGT-UHFFFAOYSA-N |
Product Overview
Wybutoxine (CAS 4097-27-2), with molecular formula C16H20N6O7 and molecular weight 408.13934 g/mol. IUPAC: methyl 4-(4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-(methoxycarbonylamino)butanoate.