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CHEBI:177398 - Tonapofylline

ChEBI IDCHEBI:177398
ChEBI NameTonapofylline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32N4O4
Net Charge0
Average Mass416.522
Monoisotopic Mass416.24236
SMILESCCCn1c(=O)c2nc(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyZWTVVWUOTJRXKM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Tonapofylline (CHEBI:177398) is a oxopurine (CHEBI:25810)
IUPAC Name 
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
Manual XrefsDatabases
187607ChemSpider
D09684KEGG DRUG
DB12569DrugBank
Registry NumbersSources
CAS:340021-17-2ChemIDplus