Caffeine monohydrate

Molecular Formula: C8H12N4O3


InChI: InChI=1/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2

InChIKey: InChIKey=LCHGOKZNRDAXEK-UHFFFAOYAM
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O

Names:
    Caffeine monohydrate
    1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrate
    1,3,7-trimethylpurine-2,6-dione hydrate
    3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate
    5743-12-4

Registries:
    PubChem CID 64119
    PubChem ID 206163