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Nitrogen-15
3-Methylxanthine-2,4,5,6-[13C4],1,3,9-[15N3]

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3-Methylxanthine-2,4,5,6-[13C4],1,3,9-[15N3]

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General Information
Catalog: BLP-005734
CAS: 1173022-61-1
Molecular Formula: [13C]4C2H6[15N]3NO2
Molecular Weight: 173.09

Chemical Structure

Description	3-Methylxanthine-2,4,5,6-[13C4], 1,3,9-[15N3] is intended for use as an internal standard for 3-Methylxanthine. 3-Methylxanthine is a metabolite of Theophylline.
Synonyms	2,6-Dihydroxy-3-methylpurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3)
IUPAC Name	3-methyl-7H-purine-2,6-dione
Related CAS	1076-22-8 (unlabelled)
Isomeric SMILES	C[15N]1[13C]2=[13C]([13C](=O)[15NH][13C]1=O)NC=[15N]2
Canonical SMILES	CN1C2=C(C(=O)NC1=O)NC=N2
InChI	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/i3+1,4+1,5+1,6+1,8+1,9+1,10+1
InChI Key	GMSNIKWWOQHZGF-UDDVCBLJSA-N
Melting Point	>300°C
Purity	≥98% by CP; ≥98% atom 13C; ≥98% atom 15N
Appearance	White to Pale Beige Solid
Storage	Store at -20°C