Statements (28)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:chemical_compound
alkaloid |
| gptkbp:CASNumber |
611-59-6
|
| gptkbp:category |
recreational drug
stimulant purine alkaloid |
| gptkbp:chemicalFormula |
C7H8N4O2
|
| gptkbp:drugClass |
stimulant
|
| gptkbp:foundIn |
human urine
|
| gptkbp:hasInChIKey |
RGUYCTJTZGJAQS-UHFFFAOYSA-N
|
| gptkbp:hasMethylGroupAt |
positions 1 and 7 of xanthine
|
| gptkbp:hasSMILES |
Cn1cnc2c1c(=O)n(C)c(=O)n2
|
| https://www.w3.org/2000/01/rdf-schema#label |
Paraxanthine
|
| gptkbp:isomerOf |
gptkb:theophylline
caffeine theobromine |
| gptkbp:IUPACName |
1,7-dimethylxanthine
|
| gptkbp:meltingPoint |
352 °C
|
| gptkbp:metabolism |
caffeine
|
| gptkbp:molecularWeight |
180.164 g/mol
|
| gptkbp:parent |
gptkb:xanthine
|
| gptkbp:producedBy |
demethylation of caffeine in the liver
|
| gptkbp:PubChem_CID |
27606
CHEMBL504 8535 |
| gptkbp:UNII |
3M9ED5M90B
|
| gptkbp:bfsParent |
gptkb:CHEBI:30713
|
| gptkbp:bfsLayer |
8
|