4'-Hydroxy-PhIP-O-sulfate - CAS 122664-96-4

Catalog:	BB056271
Product Name:	4'-Hydroxy-PhIP-O-sulfate
CAS:	122664-96-4
Synonyms:	4'-Hydroxy-PhIP-O-sulfate; [4-(2-amino-1-methylimidazo[4,5-b]pyridin-6-yl)phenyl] hydrogen sulfate; 4-Phip sulfate; 4-(2-Amino-1-methylimidazo(4,5-b)pyrid-6-yl)phenyl sulfate; 1-Methyl-6-[4-(sulfooxy)phenyl]-1H-imidazo[4,5-b]pyridine-2-amine; 4-(2-Imino-1-methyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)phenyl hydrogen sulfate; Phenol, 4-(2-amino-1-methyl-1H-imidazo(4,5-b)pyridin-6-yl)-, hydrogen sulfate (ester)

Technical Data

IUPAC Name:	[4-(2-amino-1-methylimidazo[4,5-b]pyridin-6-yl)phenyl] hydrogen sulfate
Description:	4'-Hydroxy-PhIP-O-sulfate is a carcinogenic metabolite of PhIP (A617000). Carcinogen.
Molecular Weight:	320.32
Molecular Formula:	C13H12N4O4S
Canonical SMILES:	CN1C2=C(N=CC(=C2)C3=CC=C(C=C3)OS(=O)(=O)O)N=C1N
InChI:	InChI=1S/C13H12N4O4S/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(5-3-8)21-22(18,19)20/h2-7H,1H3,(H2,14,15,16)(H,18,19,20)
InChI Key:	SSEWDBILXMYUPG-UHFFFAOYSA-N

Complexity:	489
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	320.05792605
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	320.05792605
Rotatable Bond Count:	3
Topological Polar Surface Area:	129Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3