paraxanthine

Chemical Formula:

C₇H₈N₄O₂

Molecular Weight:

180.166 Daltons

Monoisotopic Mass:

180.0647255218 Daltons

SMILES:

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

InChI:

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

InChIKey:

QUNWUDVFRNGTCO-UHFFFAOYSA-N

Synonyms

Databases

MetaCyc: 1-7-DIMETHYLXANTHINE

RefMet: Paraxanthine

MetaboLights: MTBLC25858

HMDB: HMDB01860

ChemSpider: 4525

PubChem (CID): 4687

ChEBI: 25858

KEGG: C13747

NIKKAJI: J2.991B

KNApSAcK: C00039930

CHEMBL: CHEMBL1158

PupChem (SID): 586336

Reactome: 76424

Seed: cpd09576

MetaNetX: MNXM758