CHEBI:177398 - Tonapofylline

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tonapofylline
ChEBI ID CHEBI:177398
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H32N4O4
Net Charge 0
Average Mass 416.522
Monoisotopic Mass 416.24236
InChI InChI=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)
InChIKey ZWTVVWUOTJRXKM-UHFFFAOYSA-N
SMILES OC(=O)CCC12CCC(CC1)(CC2)C=3NC4=C(N3)N(C(=O)N(C4=O)CCC)CCC
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in Sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
187607 ChemSpider
D09684 KEGG DRUG
DB12569 KEGG DRUG
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Registry Number Type Source
340021-17-2 CAS Registry Number ChemIDplus