Record Information
Version1.0
Creation date2015-10-09 22:27:48 UTC
Update date2017-01-19 02:36:11 UTC
FoodComEx IDPC000061
FoodDB RecordFDB001977
Chemical Information
NameXanthine
DescriptionFound in potatoes, coffee beans, etc.
CAS Number69-89-6
Structure
Thumb
Synonyms
SynonymSource
1H-Purine-2,6-diolHMDB
1H-Purine-2,6-dione, 3,7-dihydro-biospider
1H-Purine-2,6-dione, 3,9-dihydro-biospider
2-Oxohypoxanthinebiospider
2,6-Dihydroxypurinedb_source
2,6-Dioxo-1,2,3, 6-tetrahydropurinebiospider
2,6-Dioxo-1,2,3,6-tetrahydropurinebiospider
2,6-Dioxopurinebiospider
2,6-Purinedioldb_source
2,6(1,3)-PurinedionHMDB
3,7-dihydro-1H-Purine-2,6-dioneHMDB
3,7-Dihydro-1H-purine-2,6-dione, 9CIdb_source
3,7-Dihydropurine-2,6-dionebiospider
3,9-Dihydro-1H-purine-2,6-dionebiospider
3,9-Dihydro-purine-2,6-dionebiospider
7H-xanthinebiospider
9H-Purine-2,6-(1H,3H)-dionebiospider
9H-Purine-2,6-diolbiospider
9H-Purine-2,6(1H,3H)-dioneHMDB
9H-Xanthinebiospider
Dioxopurinebiospider
IsoxanthineHMDB
PseudoxanthineHMDB
Purine-2,6-(1H,3H)-dionebiospider
Purine-2,6-diolHMDB
Purine-2,6(1H,3H)-dionebiospider
Purine-2(3H),6(1H)-dionebiospider
XanChEBI
Xanthic oxideHMDB
XanthinHMDB
Chemical FormulaC15H12N12O6
IUPAC nametris(9H-purine-2,6-diol)
InChI IdentifierInChI=1S/3C5H4N4O2/c3*10-4-2-3(7-1-6-2)8-5(11)9-4/h3*1H,(H3,6,7,8,9,10,11)
InChI KeyKPILEYHQAXBFOG-UHFFFAOYSA-N
Isomeric SMILESOC1=NC(=O)NC2=C1N=CN2.O=C1NC2=C(N=CN2)C(=O)N1.O=C1NC2=C(NC=N2)C(=O)N1
Average Molecular Weight456.3326
Monoisotopic Molecular Weight456.100276176
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
  • 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 FrameworkNot Available
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP-0.73HANSCH,C ET AL. (1995)
Experimental Water Solubility0.069 mg/mL at 16 oCMERCK INDEX (1996)
Melting PointMp 350°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 1 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci J92120
AKSci K177
Glentham GK1029
MetaSci HMDB0000292
Sigma-Aldrich HMDB0000292
Toronto Research Chemicals X499950