theobromine

Chemical Formula:

C₇H₈N₄O₂

Molecular Weight:

180.166 Daltons

Monoisotopic Mass:

180.0647255218 Daltons

SMILES:

CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))

InChI:

1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

InChIKey:

YAPQBXQYLJRXSA-UHFFFAOYSA-N

Synonyms

Databases

MetaCyc: 3-7-DIMETHYLXANTHINE

RefMet: Theobromine

MetaboLights: MTBLC28946

HMDB: HMDB02825

DRUGBANK: DB01412

ChemSpider: 5236

PubChem (CID): 5429

ChEBI: 28946

KEGG: C07480

Seed: cpd04653

MetaNetX: MNXM905

NIKKAJI: J3.874A

PDB-CCD: 37T

KNApSAcK: C00001509

CHEMBL: CHEMBL1114

PupChem (SID): 9683

CAS: 83-67-0