| Weight | 210.193 g/mol |
|---|---|
| Formula | C8H10N4O3 |
| Hydrogen Acceptors | 6 |
| Hydrogen Donors | 1 |
| Aromatic Rings | 2 |
| Rotatable Bonds | 0 |
1,3,7-Trimethyluric acid (5415-44-1)
1,3,7-trimethylurate
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- Antioxidative Reactions of Caffeine: Formation of 8-Oxocaffeine (1,3,7-Trimethyluric Acid) in Coffee Subjected to Oxidative Stress (Journal of Agricultural and Food Chemistry, 1995)
- O(2),1,9-trimethyluric acid and 1,3,7,9-tetramethyluric acid in leaves of different Coffea species (Phytochemistry, 1975)
- Strain differences in CYP3A-mediated C-8 hydroxylation (1,3,7-trimethyluric acid formation) of caffeine in Wistar and dark Agouti rats : Rapid metabolism of caffeine in debrisoquine poor metabolizer model rats (Biochemical Pharmacology, 1998)
- Metabolism of caffeine by mouse liver microsomes: GSH or cytosol causes a shift in products from 1, 3, 7-trimethylurate to a substituted diaminouracil (Life Sciences, 1983)
- Role of Enzyme Flexibility in Ligand Access and Egress to Active Site: Bias-Exchange Metadynamics Study of 1,3,7-Trimethyluric Acid in Cytochrome P450 3A4 (Journal of Chemical Theory and Computation, 2016)
- Isotopic effects on retention times of caffeine and its metabolites 1,3,7-trimethyluric acid, theophylline, theobromine and paraxanthine (Journal of Chromatography B: Biomedical Sciences and Applications, 1997)
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Predict GHS Hazards for Any Chemical in silico.
Including Acute Oral Tox, Skin Sensitization, Eye Irritation, Aquatic Tox, & more. - 1,3,7-trimethylurate
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SMILESCN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
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InChIKeyBYXCFUMGEBZDDI-UHFFFAOYSA-N
- Pubchem - 1,3,7-Trimethyluric acid
- Wikipedia - 1,3,7-trimethyluric acid
1,3,7-Trimethyluric acid, also referred to as trimethyluric acid and 8-oxy-caffeine, is a purine alkaloid that is produced in some plants and occurs as a minor metabolite of caffeine in humans. The enzymes that metabolize caffeine into 1,3,7-trimethyluric acid in humans include CYP1A2, CYP2E1, CYP2C8, CYP2C9, and CYP3A4.
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