1,3,7-trimethylpurine-2,6-dione

URI: https://gptkb.org/entity/1,3,7-trimethylpurine-2,6-dione
GPTKB entity
Statements (40)
Predicate Object
gptkbp:instanceOf gptkb:chemical_compound
alkaloid
gptkbp:boilingPoint 178 °C (sublimes)
gptkbp:CASNumber 58-08-2
gptkbp:category alkaloid
recreational drug
stimulant
purine derivative
gptkbp:chemicalFormula C8H10N4O2
gptkbp:commonName caffeine
gptkbp:discoveredBy gptkb:Friedlieb_Ferdinand_Runge
gptkbp:discoveredIn 1819
gptkbp:effect stimulant
gptkbp:excretion urine
gptkbp:foundIn gptkb:café
cola
energy drinks
gptkbp:halfLife 3–7 hours (in adults)
gptkbp:hasInChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
gptkbp:hasSMILES Cn1cnc2c1c(=O)n(C)c(=O)n2C
https://www.w3.org/2000/01/rdf-schema#label 1,3,7-trimethylpurine-2,6-dione
gptkbp:IUPACName gptkb:1,3,7-trimethylpurine-2,6-dione
gptkbp:KEGGID D00528
gptkbp:legalStatus generally recognized as safe (GRAS) in the US
gptkbp:meltingPoint 235–238 °C
gptkbp:metabolism liver
gptkbp:molecularWeight 194.19 g/mol
gptkbp:PubChem_CID 2519
27732
DB00201
CHEMBL113
gptkbp:routeOfAdministration oral
intravenous
gptkbp:solubility 2.17 g/100 mL (25 °C)
gptkbp:UNII 3G6A5W338E
gptkbp:uses stimulant
diuretic
treatment of apnea of prematurity
gptkbp:bfsParent gptkb:CHEBI:2719
gptkbp:bfsLayer 7