1-methylxanthine

Chemical Formula:

C₆H₆N₄O₂

Molecular Weight:

166.139 Daltons

Monoisotopic Mass:

166.0490754576 Daltons

SMILES:

CN2(C(=O)NC1(=C(NC=N1)C(=O)2))

InChI:

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

InChIKey:

MVOYJPOZRLFTCP-UHFFFAOYSA-N

Synonyms

Databases

MetaCyc: CPD-9025

RefMet: 1-Methylxanthine

MetaboLights: MTBLC68444

HMDB: HMDB10738

ChEBI: 68444

ChemSpider: 14401121

PubChem (CID): 80220

KEGG: C16358

MetaNetX: MNXM1975

PupChem (SID): 47205666

CHEMBL: CHEMBL1250

NIKKAJI: J2.241A