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

GPTKB entity

Predicate	Object
gptkbp:instanceOf	gptkb:chemical_compound gptkb:alkaloid
gptkbp:boilingPoint	178 °C (sublimes)
gptkbp:CASNumber	58-08-2
gptkbp:category	gptkb:recreational_drug gptkb:stimulant gptkb:alkaloid gptkb:purine_derivative
gptkbp:chemicalFormula	C8H10N4O2
gptkbp:commonName	caffeine
gptkbp:discoveredBy	gptkb:Friedlieb_Ferdinand_Runge
gptkbp:discoveredIn	1819
gptkbp:effect	gptkb: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
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	gptkb:stimulant diuretic treatment of apnea of prematurity
gptkbp:bfsParent	gptkb:CHEBI:31970 gptkb:CHEBI:2766 gptkb:DB03128 gptkb:CHEBI:41921 gptkb:CHEBI:2719
gptkbp:bfsLayer	8
https://www.w3.org/2000/01/rdf-schema#label	1,3,7-trimethylpurine-2,6-dione