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CHEBI:177330 - caffeine-d9

ChEBI IDCHEBI:177330
ChEBI Namecaffeine-d9
Stars
ASCII Namecaffeine-d9
DefinitionA deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium.
Last Modified21 November 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H28N4O2
Net Charge0
Average Mass320.437
Monoisotopic Mass320.22123
SMILESCC(C)(C)n1c(=O)c2c(ncn2C(C)(C)C)n(C(C)(C)C)c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D3,2D3,3D3
InChIKeyRYYVLZVUVIJVGH-GQALSZNTSA-N
Roles Classification
Biological Role:
adenosine receptor antagonist  An antagonist at any adenosine receptor.
ChEBI Ontology
Outgoing Relation(s)
caffeine-d9 (CHEBI:177330) has role adenosine receptor antagonist (CHEBI:71232)
caffeine-d9 (CHEBI:177330) is a deuterated compound (CHEBI:76107)
caffeine-d9 (CHEBI:177330) is a oxopurine (CHEBI:25810)
IUPAC Name 
1,3,7-tris[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione
Synonyms  Source
1,3,7-tris(trideuteriomethyl)purine-2,6-dioneChEBI
caffeine-(trimethyl-d9)ChEBI
d9-caffeineChEBI
caffeine-[d9]ChEBI
Manual XrefsDatabases
23935581ChemSpider
Registry NumbersSources
CAS:72238-85-8ChEBI
Citations