Record Information
Version1.0
Creation date2018-05-02 11:53:00 UTC
Update date2018-05-04 14:26:17 UTC
FoodComEx IDPC001165
FoodDB RecordFDB022724
Chemical Information
Name3-Methylxanthine
Description3-Methylxanthine is a caffeine and a theophylline metabolite. (PMID 16870158, 16678550) CYP1A2 probably plays a major role in theophylline 8-hydroxylation at a therapeutic concentration after the full development of CYP1A2 activity in children (after 3 years old). (PMID 9890610) [HMDB]
CAS Number1076-22-8
Structure
Thumb
Synonyms
SynonymSource
2-oxo-3-MethylhypoxanthineChEBI
2,6-Dihydroxy-3-methylpurinehmdb
3 MXChEBI
3-Methyl Xanthinehmdb
3-Methyl-3,7(9)-dihydro-purine-2,6-dioneChEBI
3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dioneChEBI
3-Methyl-3,9-dihydro-purine-2,6-dionehmdb
3,9-dihydro-3-Methyl-1H-purine-2,6-dioneChEBI
Purine analoghmdb
Chemical FormulaC6H6N4O2
IUPAC name3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI IdentifierInChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChI KeyGMSNIKWWOQHZGF-UHFFFAOYSA-N
Isomeric SMILESCN1C2=C(NC=N2)C(=O)NC1=O
Average Molecular Weight166.1374
Monoisotopic Molecular Weight166.049075456
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Hydroxypyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 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
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci J11030
AKSci J20376
AKSci J91920
AKSci X8852
Alfa Aesar HMDB0001886
MetaSci HMDB0001886
Toronto Research Chemicals M338570