Paraxanthine

Molecular structure via molpic based on CDK

Conformer []
Conformer structure via 3Dmol.js
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Physical properties []
Molecular mass	180.16 g/mol [1]
Melting point	351 - 352 °C [1]
Solubility	>27 [ug/mL] (The mean of the results at pH 7.4) [1]
Predicted LogP	-0.2 [1]

Structural Identifiers []
Molecular formula	C7H8N4O2 [1]
IUPAC name	1,7-dimethyl-3H-purine-2,6-dione [1]
SMILES	CN1C=NC2=C1C(=O)N(C(=O)N2)C [1]
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) [1]
InChIKey	QUNWUDVFRNGTCO-UHFFFAOYSA-N [1]

Paraxanthine

Paraxanthine (also known as 1,7-Dimethylxanthine, p-Xanthine, 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-, Xanthine, 1,7-dimethyl-, 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione, 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, Paraxanthine(72%), 5-26-13-00554 or Caffeine impurity f) is a substance of the xanthine class.

Chemistry