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1,7-Dimethylxanthine-(dimethyl-[d6])

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General Information
Catalog: BLP-005584
CAS: 117490-41-2
Molecular Formula: C7D6H2N4O2
Molecular Weight: 186.20

Chemical Structure

Description	1,7-Dimethylxanthine-(dimethyl-[d6]) is a deuterium labelled paraxanthine and is intended for use as an internal standard for the quantification of paraxanthine. Paraxanthine is an adenosine receptor ligand and a major metabolite of caffeine. This compound is a contaminant of emerging concern.
Synonyms	1,7-Dimethyl-1H-purine-2,6-dione-(dimethyl-d6); 2,6-Dihydroxy-1,7-dimethylpurine-(dimethyl-d6); Paraxanthine-(dimethyl-d6)
IUPAC Name	1,7-bis(trideuteriomethyl)-3H-purine-2,6-dione
Related CAS	611-59-6 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])N1C=NC2=C1C(=O)N(C(=O)N2)C([2H])([2H])[2H]
Canonical SMILES	CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i1D3,2D3
InChI Key	QUNWUDVFRNGTCO-WFGJKAKNSA-N
Melting Point	294-296°C
Purity	≥97% by CP; ≥98% atom D
Appearance	Solid
Storage	Store at -20°C