33868-03-0
Product Name:
1,7-DIMETHYLURIC ACID
Formula:
C7H8N4O3
Synonyms:
1,7-Dimethyl-2,6,8-trihydroxypurine
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Collision Cross Section | 134.06 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
COMPUTED DESCRIPTORS
| Molecular Weight | 196.16 g/mol |
|---|---|
| XLogP3 | -0.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 196.05964013 g/mol |
| Monoisotopic Mass | 196.05964013 g/mol |
| Topological Polar Surface Area | 81.8 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 386 |
| 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
1,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.