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Theobromine-[d6]

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General Information
Catalog: BLP-010932
CAS: 117490-40-1
Molecular Formula: C7H2D6N4O2
Molecular Weight: 186.20

Chemical Structure

Description	Theobromine-[d6] is the labelled analogue of Theobromine.
Synonyms	2,6-Dihydroxy-3,7-dimethylpurine-(dimethyl-d6); 3,7-Dimethyl-1H-purine-2,6-dione-(dimethyl-d6); Theobromine-(dimethyl-d6); 3,7-Dimethylxanthine-(dimethyl-d6)
IUPAC Name	3,7-bis(trideuteriomethyl)purine-2,6-dione
Related CAS	83-67-0 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C([2H])([2H])[2H]
Canonical SMILES	CN1C=NC2=C1C(=O)NC(=O)N2C
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3
InChI Key	YAPQBXQYLJRXSA-WFGJKAKNSA-N
Melting Point	345°C
Purity	98% by CP; 98% atom D
Appearance	White Solid
Application	A labelled metabolite of Caffeine.
Storage	Store at -20°C