Record Information
Creation date2015-10-09 22:32:39 UTC
Update date2017-01-19 02:36:36 UTC
FoodComEx IDPC000781
FoodDB RecordFDB023107
Chemical Information
Name1-Methyluric acid
Description1-Methyluric acid, also known as 1-methylate, 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. An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. 1-Methyluric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methyluric acid exists in all living organisms, ranging from bacteria to humans. 1-methyluric acid can be biosynthesized from 1-methylxanthine through the action of the enzyme xanthine dehydrogenase/oxidase. In humans, 1-methyluric acid is involved in caffeine metabolism.
CAS Number708-79-2
1-Methylic acidGenerator
Chemical FormulaC6H6N4O3
IUPAC name1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI IdentifierInChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
Isomeric SMILESCN1C(=O)NC2=C(NC(=O)N2)C1=O
Average Molecular Weight182.1368
Monoisotopic Molecular Weight182.043990078
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
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 10 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez
Commercial Vendors
MetaSci HMDB0003099
Sigma-Aldrich HMDB0003099
Toronto Research Chemicals M338180