theophylline

Chemical Formula:

C₇H₈N₄O₂

Molecular Weight:

180.166 Daltons

Monoisotopic Mass:

180.0647255218 Daltons

SMILES:

CN2(C1(=C(NC=N1)C(=O)N(C)C(=O)2))

InChI:

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

InChIKey:

ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Synonyms

Databases

MetaCyc: CPD-12479

RefMet: Theophylline

MetaboLights: MTBLC28177

HMDB: HMDB01889

DRUGBANK: DB00277

ChemSpider: 2068

PubChem (CID): 2153

KEGG: C07130

ChEBI: 28177

Seed: cpd04399

MetaNetX: MNXM2291

NIKKAJI: J2.333G

PDB-CCD: TEP

KNApSAcK: C00001510

CHEMBL: CHEMBL190

PupChem (SID): 9340

CAS: 58-55-9