CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Solubility | 5.5 mg/mL at 15 °C |
| LogP | -0.37 |
COMPUTED DESCRIPTORS
| Molecular Weight | 210.19 g/mol |
|---|---|
| XLogP3 | -0.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 210.07529019 g/mol |
| Monoisotopic Mass | 210.07529019 g/mol |
| Topological Polar Surface Area | 73 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 414 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
1,3,7-trimethyluric acid is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a human xenobiotic metabolite, a human blood serum metabolite, a mouse metabolite and a human urinary metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.