CAS No. 611-59-6

Molecular Formula: C7H8N4O2
Molecular Weight: 180.16
Hazard Symbols: Xn,T,F
UN Number: UN1230 - class 3 - PG 2 - Methanol, solution
WGKGermany: 3

Description:
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).

• Molecular Weight: 180.17
• Molecular Formula: C7H8N4O2

Purity: > 95%

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)

InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N

• Melting Point: 297-299°C
• Appearance: Off-White to Pale Yellow Solid

Synonyms:
1,7-Dimethylxanthine; P-Xanthine; Xanthine, 1,7-dimethyl-; 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione

More details are to be found on supplier website

Special features of Paraxanthine
Paraxanthine (1,7-Dimethylxanthine) is the most desirable of the three metabolites. As an adenosine antagonist, it acts similarly to caffeine, but is more potent, less toxic, and has fewer side effects than caffeine itself. Paraxanthine is a natural plant compound found in the stamens of coffee, cacao fruit, vines and citrus flowers. It is also a major metabolite of caffeine.