Physicochemical Properties
| Molecular Formula | C4H3N3O5 |
| Molecular Weight | 173.0837 |
| Exact Mass | 173.007 |
| CAS # | 480-68-2 |
| PubChem CID | 10195 |
| Appearance | Off-white to light yellow solid powder |
| Density | 1.8±0.1 g/cm3 |
| Boiling Point | 303.69°C |
| Melting Point | 180.5°C |
| Index of Refraction | 1.581 |
| LogP | -1.13 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 12 |
| Complexity | 259 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | ABICJYZKIYUWEE-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10) |
| Chemical Name | 5-nitro-1,3-diazinane-2,4,6-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
| Targets | HSV-1(IC50=1.7μM) |
| ln Vitro | 5-Nitrobarbituric acid can inhibit vero cell growth |
| Cell Assay |
Cell Line: Vero cells Concentration: 0.06-5 μM Incubation Time: 2 hours Result: Showed high cytotoxicity to vero cells. |
| References |
[1]. Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds. J Med Chem. 1999 Aug 26;42(17):3308-14. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~577.77 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.44 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 25.0 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: 2.5 mg/mL (14.44 mM) 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; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.7777 mL | 28.8884 mL | 57.7768 mL | |
| 5 mM | 1.1555 mL | 5.7777 mL | 11.5554 mL | |
| 10 mM | 0.5778 mL | 2.8888 mL | 5.7777 mL |