Molecular Identity
7-Methylxanthine
7-methyl-3H-purine-2,6-dione
PubChem CID: 68374
7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a mouse metabolite, a plant metabolite and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7H-xanthine.
2D Structure
Properties
C6H6N4O2
Molecular Formula
166.14
Molecular Weight
g/mol
166.0491
Exact Mass
Da
-0.9
XLogP
Drug-like (Lipinski: < 5)
76
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
3
H-Bond Acceptors
242
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
7-Methylxanthine552-62-5Heteroxanthine7-Methylxanthin3,7-Dihydro-7-methyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-methyl xanthine7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC-7861E9M81NJM6GCHEBI:48991DTXSID60203696RefChem:546893DTXCID90126187209-019-0
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 7-Methylxanthine
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