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

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

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General Information
Catalog: BLP-005614
CAS: 1173018-69-3
Molecular Formula: [13C]4C2H6[15N]3NO2
Molecular Weight: 173.09

Chemical Structure

Description	1-Methylxanthine-2,4,5,6-[13C4], 1,3,9-[15N3] is a labelled analogue and is intended for use as an internal standard for 1-Methylxanthine. 1-Methylxanthine is a major metabolite of Theophylline.
Synonyms	2,6-Dihydroxy-1-methylpurine-13C4,15N3 (2,4,5,6-13C4, 1,3,9-15N3)
Related CAS	6136-37-4 (unlabelled)
Canonical SMILES	CN1C(=O)C2=C(NC1=O)N=CN2
InChI	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/i3+1,4+1,5+1,6+1,8+1,9+1,10+1
InChI Key	MVOYJPOZRLFTCP-UDDVCBLJSA-N
Melting Point	≥300°C
Purity	≥98% by CP; ≥98% atom 13C; ≥98% atom 15N
Appearance	Dark Yellow Solid
Storage	Store at -20°C