| Size | Price | |
|---|---|---|
| 250mg | ||
| Other Sizes |
| Targets |
As a metabolite, 1,3-Dimethyluric acid does not have a primary pharmacological target. It is an oxidation product of xanthine derivatives formed via cytochrome P450-mediated metabolism.
|
|---|---|
| ln Vitro |
In vitro, 1,3-Dimethyluric acid is used as a reference standard for the detection and quantification of theophylline or caffeine metabolites in biological samples. It does not exhibit significant pharmacological activity.
|
| ln Vivo |
In vivo, this compound is a major urinary metabolite of theophylline and caffeine, accounting for a significant portion of the parent drug's elimination. It is used as a biomarker for caffeine or theophylline metabolism.
|
| Enzyme Assay |
Not applicable; this compound is not used in receptor binding or enzyme activity assays as a test agent. It serves as an analytical reference standard in HPLC or LC-MS/MS methods for metabolite identification and quantification.
|
| Cell Assay |
Not applicable; this compound is not used as a treatment in cell culture experiments. It is used as an analytical standard for metabolomics and pharmacokinetic studies.
|
| Animal Protocol |
Not applicable; this compound is not administered as a therapeutic agent. It is measured in plasma or urine samples from animals or humans dosed with theophylline or caffeine as part of pharmacokinetic studies.
|
| ADME/Pharmacokinetics |
Metabolism / Metabolites
1,3-Dimethyluric acid is a known metabolite of theophylline in the human body. 1,3-Dimethyluric acid is formed via hepatic metabolism of theophylline and caffeine. It is excreted in urine. Its half-life is dependent on the clearance of the parent drug. Specific PK parameters for the metabolite itself are not typically reported. |
| Toxicity/Toxicokinetics |
1,3-Dimethyluric acid is considered non-toxic as it is a normal metabolic end product. It does not contribute significantly to the toxicity of theophylline or caffeine. It may be a component of urinary stones.
|
| Additional Infomation |
1,3-Dimethyluric acid is an oxopurine with the structure 7,9-dihydro-1H-purine-2,6,8(3H)-trione, where the N-1 and N-3 positions are substituted with methyl groups. It is a metabolite functionally associated with 7,9-dihydro-1H-purine-2,6,8(3H)-trione and is the conjugate acid of the 1,3-dimethylurate anion.
This compound is primarily used as an analytical reference standard and research chemical. It is not a therapeutic agent and has no clinical development or regulatory approval status. |
| Molecular Formula |
C7H8N4O3
|
|---|---|
| Molecular Weight |
196.1634
|
| Exact Mass |
196.06
|
| CAS # |
944-73-0
|
| Related CAS # |
1,3-Dimethyluric acid-13C4,15N3;1173019-16-3
|
| PubChem CID |
70346
|
| Appearance |
White to off-white solid powder
|
| Density |
1.63g/cm3
|
| Boiling Point |
520.2ºC at 760mmHg
|
| Melting Point |
408 - 410 °C
|
| Flash Point |
268.4ºC
|
| Index of Refraction |
1.675
|
| LogP |
-0.5
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
14
|
| Complexity |
386
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
|
| InChi Key |
OTSBKHHWSQYEHK-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
|
| Chemical Name |
1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO : ~5 mg/mL (~25.49 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.5 mg/mL (2.55 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 5.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 0.5 mg/mL (2.55 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 5.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 0.5 mg/mL (2.55 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.0979 mL | 25.4894 mL | 50.9788 mL | |
| 5 mM | 1.0196 mL | 5.0979 mL | 10.1958 mL | |
| 10 mM | 0.5098 mL | 2.5489 mL | 5.0979 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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