CAS 552-62-5PubChem CID 68374
7-Methylxanthine
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. — ChEBI
- IUPAC name
- 7-methyl-3H-purine-2,6-dione
- Molecular formula
- C6H6N4O2
- Molecular weight
- 166.14 g/mol
- Exact mass
- 166.04907545 Da
- XLogP3
- -0.9
- Topological polar surface area
- 76.0 Ų
- Hydrogen-bond donors
- 2
- Hydrogen-bond acceptors
- 3
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
Heteroxanthine7-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-7861E9M81NJM6G
16 more reported names
CHEBI:48991RefChem:546893209-019-0Heteroxanthin7-methyl xanthine2,6-Dihydroxy-7-methylpurine7-Methyl-1H-purine-2,6(3H,7H)-dioneXanthine, 7-methyl-7-methyl-3,7-dihydro-1H-purine-2,6-dioneNSC 78617-Methyl-2,6-dioxypurinPDSP2_001024CCRIS 5818EINECS 209-019-0Theophylline Impurity 19UNII-E9M81NJM6G
External database identifiers
- ChEBI:CHEBI:48991
- ChEMBL:CHEMBL321248
- EPA DTXSID:DTXSID60203696
- PubMed:22764831
- PubMed:22762036
- PubMed:21637458
- PubMed:21356090
- PubMed:20966097
- PubMed:20859792
- PubMed:20397729
- PubMed:20072638
- PubMed:19860777
- PubMed:19604158
- PubMed:18464999
- PubMed:18385786
Retrieved from NIH PubChem on 2026-08-31 by checksum-valid CAS matching. Chemical properties do not replace the regulatory decision on this page.