CHEBI:168326 - CD 1790

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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 CD 1790
ChEBI ID CHEBI:168326
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H27N7O3
Net Charge 0
Average Mass 473.537
Monoisotopic Mass 473.21754
InChI InChI=1S/C25H27N7O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(33)14-30)29(3)25(35)32(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11,17,33H,8-9,12-15H2,1-3H3
InChIKey QAHWUJQHJPWQGS-UHFFFAOYSA-N
SMILES OC1CN(CCC1)C=2N(C3=C(N2)N(C(=O)N(C3=O)CC4=NC=5C(C(=N4)C)=CC=CC5)C)CC#CC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing CD 1790 (CHEBI:168326) is a oxopurine (CHEBI:25810)
IUPAC Name
7-but-2-ynyl-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Manual Xrefs Databases
35031793 ChemSpider
HMDB0060809 HMDB
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