1-Methyluric Acid
Chemical Information
1-methyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1-methylurate anion.
| CAS Number | 708-79-2 |
| PubChem CID | 69726 |
| IUPAC Name | 1-methyl-7,9-dihydro-3H-purine-2,6,8-trione |
| Molecular Formula | C6H6N4O3 |
| Molecular Weight | 182.14 |
| XLogP | -0.6 |
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 359 |
| Property | Value |
|---|---|
| Molecular Weight | 182.14 |
| XLogP3 | -0.6 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 182.04399007 |
| Monoisotopic Mass | 182.04399007 |
| Topological Polar Surface Area | 90.5 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 359 |
| 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 |
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