|
gptkbp:instanceOf
|
gptkb:chemical_compound
|
|
gptkbp:boilingPoint
|
178°C (sublimes)
|
|
gptkbp:CASNumber
|
58-08-2
|
|
gptkbp:charge
|
0
|
|
gptkbp:form
|
C8H10N4O2
|
|
gptkbp:foundIn
|
gptkb:guarana
gptkb:café
cocoa
cola nuts
|
|
gptkbp:has_logP
|
-0.07
|
|
gptkbp:has_tautomer
|
CHEBI:50697
|
|
gptkbp:hasInChIKey
|
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
|
gptkbp:hasRole
|
gptkb:food
recreational drug
stimulant
plant metabolite
|
|
gptkbp:hasSMILES
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
|
gptkbp:heldBy
|
gptkb:methylxanthine
alkaloid
purine alkaloid
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
CHEBI:35796
|
|
gptkbp:IUPACName
|
1,3,7-Trimethylpurine-2,6-dione
|
|
gptkbp:KEGGID
|
C07481
|
|
gptkbp:mass
|
194.080375 g/mol
|
|
gptkbp:meltingPoint
|
238°C
|
|
gptkbp:MeSH_ID
|
D002110
|
|
gptkbp:metabolism
|
gptkb:theophylline
theobromine
paraxanthine
|
|
gptkbp:name
|
caffeine
|
|
gptkbp:pKa
|
14.0
|
|
gptkbp:predecessor
|
gptkb:theophylline
theobromine
paraxanthine
|
|
gptkbp:PubChem_CID
|
2519
DB00201
35796
CHEMBL113
|
|
gptkbp:solubility
|
2.17 g/100 mL (25°C)
|
|
gptkbp:UNII
|
3G6A5W338E
|
|
gptkbp:usedFor
|
gptkb:food
gptkb:drug
flavoring agent
stimulant
diuretic
analgesic adjuvant
|
|
gptkbp:bfsParent
|
gptkb:nonane
|
|
gptkbp:bfsLayer
|
7
|