Molecular properties
- Formula
- C6H6N4O2
- Molar mass
- 166.14 g·mol−1
- Exact mass
- 166.0491 Da
- 6
- PubChem CID
- 70639
Molecule record
3-methyl-7H-purine-2,6-dione
C6H6N4O2
166.14 g/mol
Loading structure
Functional groups
Alkane / alkyl carbon
Aromatic ring
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 1076-22-8
- 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
- 2,6-Dihydroxy-3-methylpurine
- 214-058-1
- 3 MX
- 3,7-Dihydro-3-methyl-1H-purine-2,6-dione
- 3-METHYL XANTHINE
- 3-Methyl-1H-purine-2,6(3H,7H)-dione
Show all 24 synonyms
- 3-Methyl-3,9-dihydro-1H-purine-2,6-dione
- 3-Methyl-3,9-dihydro-purine-2,6-dione
- 3-Methylxanthine
- 3-methyl-1H-purine-2,6(3H,9H)-dione
- 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 3-methyl-3,7-dihydro-1H-purine-2,6-dione
- 3-methyl-7H-xanthine
- CHEBI:62205
- CHEMBL619
- DTXCID8070598
- DTXSID90148107
- MFCD00005580
- NSC-515466
- RefChem:94981
- WS6X982OEC
- Xanthine, 3-methyl-
Structure identifiers
- Canonical SMILES
- Cn1c(=O)[nH]c(=O)c2[nH]cnc21
- Isomeric SMILES
- CN1C2=C(C(=O)NC1=O)NC=N2
- InChI
- InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
- InChIKey
- GMSNIKWWOQHZGF-UHFFFAOYSA-N
- PubChem CID
- 70639
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for 3-methyl-7H-purine-2,6-dione; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 3-methyl-7H-purine-2,6-dione; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.