4-(2-Amino-1-methylimidazo(4,5-b)pyrid-6-yl)phenyl sulfate
Basic information
- CAS
122664-96-4- Standard SMILES
Cn1c(N)nc2ncc(-c3ccc(OS(=O)(=O)O)cc3)cc21- InChIKey
SSEWDBILXMYUPG-UHFFFAOYSA-N- Molecular formula
- C13H12N4O4S
- Average molar mass
- 320.33 g/mol
- Monoisotopic mass
- 320.05792605
Overview
major metabolite of food mutagen 2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine; structure given in first source
Names & identifiers
- Preferred name
- 4-(2-Amino-1-methylimidazo(4,5-b)pyrid-6-yl)phenyl sulfate
- IUPAC
- [4-(2-amino-1-methylimidazo[4,5-b]pyridin-6-yl)phenyl] hydrogen sulfate
- English name
- 4-(2-amino-1-methylimidazo(4,5-b)pyrid-6-yl)phenyl sulfate
- Molecular weight
- 0
Names & synonyms
122664-96-44-Phip sulfate4-(2-Amino-1-methylimidazo(4,5-b)pyrid-6-yl)phenyl sulfateRefChem:970174'-Hydroxy-PhIP-O-sulfate[4-(2-amino-1-methylimidazo[4,5-b]pyridin-6-yl)phenyl] hydrogen sulfateDTXSID809242304-(2-Imino-1-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)phenyl hydrogen sulfatePhenol, 4-(2-amino-1-methyl-1H-imidazo(4,5-b)pyridin-6-yl)-, hydrogen sulfate (ester)PhIP-4'-sulfate; 4-Phip sulfate; [4-(2-amino-1-methylimidazo[4,5-b]pyridin-6-yl)phenyl] hydrogen sulfate; 4-(2-Imino-1-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)phenyl hydrogen sulfate; DTXSID80924230-Hydroxy-PhIP-O-sulfate4’-Hydroxy-PhIP-O-sulfate
Database identifiers
- CAS
122664-96-4- PubChem CID
- 129761
- DTXSID
DTXSID80924230- Nikkaji
- J475.198A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 489
Chemistry & industry
Applications
Uses4’-Hydroxy-PhIP-O-sulfate is a carcinogenic metabolite of PhIP (A617000). Carcinogen.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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