Mid0022: Xanthine


Name
Xanthine
IUPAC Name
3,7-dihydropurine-2,6-dione
Molecular Formula
C5H4N4O2
Molecular Weight
152.11
Exact Mass
152.0334254
SMILES
C1=NC2=C(N1)C(=O)NC(=O)N2
InChIKey
LRFVTYWOQMYALW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Other Databases Link
CAS:69-89-6
KEGG:C00385
Structure
Classification
Alkaloids
Crops containing this metabolite
soy
rice
Related MS2T Accessions