Molecular Identity
1-Methylxanthine
1-methyl-3,7-dihydropurine-2,6-dione
PubChem CID: 80220
1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. 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
-0.3
XLogP
Drug-like (Lipinski: < 5)
78.1
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
3
H-Bond Acceptors
242
Complexity
SMILES
Canonical SMILES
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2Isomeric SMILES
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2Synonyms(20)
1-Methylxanthine6136-37-4Xanthine, 1-methyl-1-methyl-3,7-dihydropurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-7EE8WCA32U1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneDTXSID30210271RefChem:907715CHEBI:68443DTXCID30132762228-108-51-Methyl-1H-purine-2,6(3H,7H)-dione1-Methyl-3,7-dihydro-purine-2,6-dione1-methyl xanthine
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 1-Methylxanthine
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