Record Information
Version1.0
Creation date2018-04-16 12:33:48 UTC
Update date2018-04-16 20:04:45 UTC
FoodComEx IDPC001134
FoodDB RecordFDB022714
Chemical Information
NameParaxanthine
DescriptionParaxanthine, or 1,7-dimethylxanthine, is a metabolite of caffeine
CAS Number611-59-6
Structure
Thumb
Synonyms
SynonymSource
1,7-dimethyl-Xanthinehmdb
1,7-Dimethylxanthinehmdb
3,7-dihydro-1,7-Dimethyl-1H-purine-2,6-dioneChEBI
P-XanthineChEBI
Chemical FormulaC7H8N4O2
IUPAC name1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI IdentifierInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChI KeyQUNWUDVFRNGTCO-UHFFFAOYSA-N
Isomeric SMILESCN1C=NC2=C1C(=O)N(C)C(=O)N2
Average Molecular Weight180.164
Monoisotopic Molecular Weight180.06472552
Chemical Taxonomy
ClassAlkaloids
FamilyNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
Coffee, tea, cola-based drinks
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 5 mg
Delivery Time2 weeks
Storage Formpowder
Storage Conditions-18°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Claudine ManachINRA, Human Nutrition, Research Center Auvergne-Rhône-Alpes - Theix, Clermont-Ferrand, FR, F-63122claudine.manach@inra.fr
Commercial Vendors
Cayman Chemical 21068
MetaSci HMDB0001860
Sigma-Aldrich HMDB0001860
Toronto Research Chemicals P192500