Molecular Identity
paraxanthine
1,7-dimethyl-3H-purine-2,6-dione
PubChem CID: 4687
1,7-dimethylxanthine is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a mouse metabolite, a human xenobiotic metabolite and a human blood serum metabolite.
2D Structure
Properties
C7H8N4O2
Molecular Formula
180.16
Molecular Weight
g/mol
180.0647
Exact Mass
Da
-0.2
XLogP
Drug-like (Lipinski: < 5)
67.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
267
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
paraxanthine1,7-Dimethylxanthine611-59-6p-Xanthine1,7-dimethyl-3H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneDTXSID20522811,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dioneNSC-400018Q3565Y41V7DTXCID2030853CHEBI:25858RefChem:417792210-271-9
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to paraxanthine
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