Terminology Service for NFDI4Health
caffeine monohydrate
Go to external page
http://purl.obolibrary.org/obo/CHEBI_31332
Term info
Label
caffeine monohydrate
Synonyms
- 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate
Subsets
3_STAR
charge
0
formula
C8H10N4O2.H2O, C8H12N4O3
has obo namespace
chebi_ontology
has related synonym
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate
id
CHEBI:31332
inchi
InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
inchikey
LCHGOKZNRDAXEK-UHFFFAOYSA-N
mass
212.20604
monoisotopicmass
212.09094
smiles
O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12