EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:59771 - 8-chlorotheophylline

ChEBI IDCHEBI:59771
ChEBI Name8-chlorotheophylline
Stars
Definition1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine.
Last Modified25 July 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC7H7ClN4O2
Net Charge0
Average Mass214.612
Monoisotopic Mass214.02575
SMILESCn1c(=O)c2nc(Cl)nc2n(C)c1=O
InChIInChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKeyRYIGNEOBDRVTHA-UHFFFAOYSA-N
Roles Classification
Application:
central nervous system stimulant  Any drug that enhances the activity of the central nervous system.
ChEBI Ontology
Outgoing Relation(s)
8-chlorotheophylline (CHEBI:59771) has role central nervous system stimulant (CHEBI:35337)
8-chlorotheophylline (CHEBI:59771) is a organochlorine compound (CHEBI:36683)
8-chlorotheophylline (CHEBI:59771) is a purines (CHEBI:26401)
8-chlorotheophylline (CHEBI:59771) is conjugate acid of 8-chlorotheophylline(1−) (CHEBI:59778)
Incoming Relation(s)
8-chlorotheophylline(1−) (CHEBI:59778) is conjugate base of 8-chlorotheophylline (CHEBI:59771)
IUPAC Name 
8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms  Source
1,3-dimethyl-8-chloroxanthineChemIDplus
8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneChemIDplus
Registry NumbersSources
Reaxys:203068Reaxys
CAS:85-18-7ChemIDplus