944-73-0
Product Name:
1,3-Dimethyluric acid
Formula:
C7H8N4O3
Synonyms:
1,3-Dimethyl-2,6,8-trihydroxypurine;1,3-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione;Oxytheophylline
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 408 - 410 °C |
| Solubility | 0.52 mg/mL at 18 °C |
| LogP | -0.52 |
| Collision Cross Section | 142.5 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 2052 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 196.16 g/mol |
|---|---|
| XLogP3 | -0.5 |
| 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
1,3-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion.