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CHEBI:59778 - 8-chlorotheophylline(1−)

ChEBI IDCHEBI:59778
ChEBI Name8-chlorotheophylline(1−)
Stars
ASCII Name8-chlorotheophylline(1-)
DefinitionThe anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline.
Last Modified25 July 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC7H6ClN4O2
Net Charge-1
Average Mass213.604
Monoisotopic Mass213.01848
SMILESCn1c(=O)c2[n-]c(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,9,10,13)/p-1
InChIKeyNBLOJVMYLSLJSB-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
8-chlorotheophylline(1−) (CHEBI:59778) is a organic nitrogen anion (CHEBI:50335)
8-chlorotheophylline(1−) (CHEBI:59778) is conjugate base of 8-chlorotheophylline (CHEBI:59771)
Incoming Relation(s)
dimenhydrinate (CHEBI:4604) has part 8-chlorotheophylline(1−) (CHEBI:59778)
8-chlorotheophylline (CHEBI:59771) is conjugate acid of 8-chlorotheophylline(1−) (CHEBI:59778)
IUPAC Name 
8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide
Synonyms  Source
1,3-dimethyl-8-chloroxanthine anionChEBI
1,3-dimethyl-8-chloroxanthine(1−)ChEBI
8-chlorotheophylline anionChEBI
Registry NumbersSources
Reaxys:3678329Reaxys