EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:32214 - Theophylline sodium acetate

ChEBI IDCHEBI:32214
ChEBI NameTheophylline sodium acetate
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC2H3O2.C7H8N4O2.Na
Net Charge0
Average Mass262.201
Monoisotopic Mass262.06780
SMILESCC(=O)[O-].Cn1c(=O)c2ncnc2n(C)c1=O.[Na+]
InChIInChI=1S/C7H8N4O2.C2H4O2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;/h3H,1-2H3,(H,8,9);1H3,(H,3,4);/q;;+1/p-1
InChIKeyJDYRVPRLEPMNDB-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
Theophylline sodium acetate (CHEBI:32214) is a oxopurine (CHEBI:25810)
Synonym  Source
Theophylline sodium acetateKEGG COMPOUND
Manual XrefsDatabases
D01712KEGG DRUG
Registry NumbersSources
CAS:8002-89-9KEGG COMPOUND