CHEBI:177330 - caffeine-d₉

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name caffeine-d9 ChEBI ID CHEBI:177330 ChEBI ASCII Name caffeine-d9 Definition A deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium. Stars This entity has been manually annotated by the ChEBI Team. Submitter MetaboLights Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C17H28N4O2 Net Charge 0 Average Mass 320.437 Monoisotopic Mass 320.22123 InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D3,2D3,3D3 InChIKey RYYVLZVUVIJVGH-GQALSZNTSA-N SMILES CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C Roles Classification Biological Role(s): adenosine receptor antagonist An antagonist at any adenosine receptor. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources 1,3,7-tris(trideuteriomethyl)purine-2,6-dione ChEBI caffeine-(trimethyl-d9) ChEBI caffeine-[d9] ChEBI d9-caffeine ChEBI Manual Xref Database 23935581 ChemSpider View more database links Registry Number Type Source 72238-85-8 CAS Registry Number ChEBI Citations Types Sources 32428751 PubMed citation Europe PMC 33276087 PubMed citation Europe PMC 34974129 PubMed citation Europe PMC 35690181 PubMed citation Europe PMC Last Modified 21 November 2023