caffeine

Chemical Formula:

C₈H₁₀N₄O₂

Molecular Weight:

194.193 Daltons

Monoisotopic Mass:

194.080375586 Daltons

SMILES:

CN1(C2(C(=O)N(C(=O)N(C(N=C1)=2)C)C))

InChI:

1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChIKey:

RYYVLZVUVIJVGH-UHFFFAOYSA-N

Synonyms

1,3,7-trimethylxanthine

Databases

MetaCyc: 1-3-7-TRIMETHYLXANTHINE

RefMet: Caffeine

MetaboLights: MTBLC27732

HMDB: HMDB01847

DRUGBANK: DB00201

ChemSpider: 2424

PubChem (CID): 2519

ChEBI: 27732

KEGG: C07481

Reactome: 40727

Seed: cpd04654

MetaNetX: MNXM680

PupChem (SID): 9684

CHEMBL: CHEMBL113

KNApSAcK: C00001492

PDB-CCD: CFF

NIKKAJI: J2.330B

CAS: 58-08-2