Theophylline-1,3-15N2-2-13C

• CAT Number: R063868
• CAS Number: 84718-95-6
• Molecular Formula: C7H8N4O2
• Molecular Weight: 183.146
• Purity: ≥95%
• Synonyms: 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione-2-13C-1,3-15N2 ; 3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione-1,3-15N2-2-13C; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione-1,3-15N2-2-13C; 1,3-Dimethylxanthine-1,3-15N2-2-13C; Accurbron-1,3-15N2-2-13C
• Storage: -20°C
• IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione
• InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/i7+1,10+1,11+1
• InChIKey: ZFXYFBGIUFBOJW-NBLDSOAPSA-N
• SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2

Theophylline-1,3-¹⁵N₂-2-¹³C is an isotopically labeled form of theophylline, a methylxanthine drug used to treat respiratory diseases like asthma and COPD. In this compound, the nitrogen atoms at positions 1 and 3 are replaced with nitrogen-15, and the carbon at position 2 is replaced with carbon-13. This labeling allows for precise tracking and analysis in pharmacokinetic and metabolic studies using NMR spectroscopy and mass spectrometry. Despite the isotopic substitution, it retains the pharmacological effects of the non-labeled theophylline.