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8-(3-chlorostyryl)caffeine

Go to external page http://purl.obolibrary.org/obo/CHEBI_53115

Caffeine substituted at its 8-position by an (E)-3-chlorostyryl group.

Term info

Label

8-(3-chlorostyryl)caffeine

Synonyms
  • 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
database cross reference
Subsets

3_STAR

IUPAC NAME
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione [ IUPAC ]

charge

0

formula

C16H15ClN4O2

has obo namespace

chebi_ontology

id

CHEBI:53115

inchi

InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+

inchikey

WBWFIUAVMCNYPG-BQYQJAHWSA-N

mass

330.76900

monoisotopicmass

330.08835

smiles

Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12