Description
A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position.
Chemical properties
| Chemical formula | Net charge | Average mass |
|---|---|---|
| C6H6N4O2 | 0 | 166.13740 |
Nomenclature
| IUPAC | SMILES | InChI | InChIKey |
|---|---|---|---|
| 1-methyl-3,7-dihydro-1H-purine-2,6-dione | Cn1c(=O)[nH]c2nc[nH]c2c1=O | InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
Citations
- Roux, A, et al. 2012. Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Analytical Chemistry. 84(15).