Physicochemical Properties
| 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 | ≥300ºC(lit.) |
| 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 |
| 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) |
Biological Activity
| ADME/Pharmacokinetics |
Metabolism / Metabolites 1,3-Dimethyluric acid is a known human metabolite of theophylline. |
| Additional Infomation | 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. |
Solubility Data
| 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. 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. 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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| 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 |