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Paraxanthine-1-methyl-[d3]

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General Information
Catalog: BLP-012055
CAS: 188297-90-7
Molecular Formula: C7H5D3N4O2
Molecular Weight: 183.18

Chemical Structure

Description	Paraxanthine-1-methyl-[d3] is the labelled analogue of Paraxanthine. Paraxanthine is a metabolite of caffeine, and also acts as an inhibitor of phosphodiesterase 9 (PDE9) and an antagonist of adenosine receptors A1 and A2 (Kis = 35 and 22 μM, respectively in equine forebrain tissues).
Synonyms	1,7-Dimethylxanthine-d3; Paraxanthine-1-methyl D3
IUPAC Name	7-Methyl-1-(trideuteriomethyl)-3H-purine-2,6-dione
Related CAS	611-59-6 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])N1C(=O)C2=C(NC1=O)N=CN2C
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)/i2D3
InChI Key	QUNWUDVFRNGTCO-BMSJAHLVSA-N
Melting Point	297-299°C
Purity	95% atom D
Solubility	Soluble in DMSO, Methanol
Appearance	White to Pale Yellow Solid
Application	An adenosine receptor ligand and a major metabolite of caffeine.
Storage	Store at -20°C