3-methylxanthine

Chemical Formula:

C₆H₆N₄O₂

Molecular Weight:

166.139 Daltons

Monoisotopic Mass:

166.0490754576 Daltons

SMILES:

CN1(C(NC(C2(=C1N=CN2))=O)=O)

InChI:

1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

InChIKey:

GMSNIKWWOQHZGF-UHFFFAOYSA-N

Databases

MetaCyc: 3-METHYLXANTHINE

RefMet: 3-Methylxanthine

ChEBI: 62207 62208

MetaboLights: MTBLC62207

HMDB: HMDB01886

ChemSpider: 20171581

PubChem (CID): 70639

KEGG: C16357

Seed: cpd15073

MetaNetX: MNXM1890

PupChem (SID): 47205665

CHEMBL: CHEMBL619

KNApSAcK: C00043196

NIKKAJI: J3.360J