Methyl 4,9-dihydro-beta-hydroperoxy-alpha-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-3H-imidazo(1,2-a)purine-7-butanoate
Basic information
- CAS
36238-44-5- Standard SMILES
COC(=O)NC(C(=O)OC)C(Cc1c(C)nc2n(C)c3nc[nH]c3c(=O)n12)OO- InChIKey
FRYWGCQTDZARGT-UHFFFAOYSA-N- Molecular formula
- C16H20N6O7
- Average molar mass
- 408.37 g/mol
- Monoisotopic mass
- 408.139347
Overview
Wybutoxine is an alpha-amino acid ester.
Names & identifiers
- Preferred name
- Methyl 4,9-dihydro-beta-hydroperoxy-alpha-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-3H-imidazo(1,2-a)purine-7-butanoate
- IUPAC
- methyl 4-(4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-(methoxycarbonylamino)butanoate
Names & synonyms
Peroxy-Y-base36238-44-51H-Imidazo(1,2-a)purine-7-butanoic acid, 4,9-dihydro-beta-hydroperoxy-alpha-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-, methyl esterRefChem:925674Methyl 4,9-dihydro-beta-hydroperoxy-alpha-((methoxycarbonyl)amino)-4,6-dimethyl-9-oxo-3H-imidazo(1,2-a)purine-7-butanoateWybutoxinemethyl 4-(4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purin-7-yl)-3-hydroperoxy-2-(methoxycarbonylamino)butanoatePeroxywybutineSCHEMBL29775397DTXSID80957629CHEBI:165847METHYL 4-{4,6-DIMETHYL-9-OXO-1H,4H,9H-IMIDAZO[1,2-A]PURIN-7-YL}-3-HYDROPEROXY-2-[(METHOXYCARBONYL)AMINO]BUTANOATE
Show more names
Methyl 4,9-dihydro-b-hydroperoxy-a-[(methoxycarbonyl)amino]-4,6-dimethyl-9-oxo-1H-imidazo[1,2-a]purine-7-butanoate, 9CIMethyl 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
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 651
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…