|
gptkbp:instanceOf
|
gptkb:chemical_compound
alkaloid
xanthine derivative
|
|
gptkbp:affects
|
gptkb:adenosine_receptors
phosphodiesterase enzymes
|
|
gptkbp:aroma
|
odorless
|
|
gptkbp:boilingPoint
|
178 °C (sublimes)
|
|
gptkbp:CASNumber
|
58-08-2
|
|
gptkbp:chemicalFormula
|
C8H10N4O2
|
|
gptkbp:color
|
white
|
|
gptkbp:commonName
|
caffeine
|
|
gptkbp:crystalForm
|
powder
|
|
gptkbp:discoveredBy
|
gptkb:Friedlieb_Ferdinand_Runge
|
|
gptkbp:discoveredIn
|
1819
|
|
gptkbp:drugClass
|
stimulant
diuretic
cardiac stimulant
|
|
gptkbp:eliminationHalfLife
|
3–7 hours (adults)
up to 100 hours (newborns)
|
|
gptkbp:excretion
|
urine
|
|
gptkbp:foundIn
|
gptkb:guarana
gptkb:café
gptkb:yerba_mate
cocoa
cola
|
|
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-Trimethylxanthine
|
|
gptkbp:IUPACName
|
1,3,7-Trimethylpurine-2,6-dione
|
|
gptkbp:legalStatus
|
generally recognized as safe (GRAS)
|
|
gptkbp:meltingPoint
|
235–238 °C
|
|
gptkbp:metabolism
|
gptkb:theophylline
liver
theobromine
|
|
gptkbp:molecularWeight
|
194.19 g/mol
|
|
gptkbp:PubChem_CID
|
2519
27732
DB00201
|
|
gptkbp:routeOfAdministration
|
oral
intravenous
|
|
gptkbp:sideEffect
|
nervousness
insomnia
tachycardia
gastrointestinal disturbance
|
|
gptkbp:solubility
|
2.17 g/100 mL (25 °C)
|
|
gptkbp:UNII
|
3G6A5W338E
|
|
gptkbp:usedAs
|
stimulant
ingredient in beverages
medication for apnea of prematurity
|
|
gptkbp:bfsParent
|
gptkb:DB03128
|
|
gptkbp:bfsLayer
|
8
|