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CHEBI:168326 - CD 1790

ChEBI IDCHEBI:168326
ChEBI NameCD 1790
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H27N7O3
Net Charge0
Average Mass473.537
Monoisotopic Mass473.21754
SMILESCC#CCn1c(N2CCCC(O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIInChI=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
InChIKeyQAHWUJQHJPWQGS-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
35031793ChemSpider
HMDB0060809HMDB