Physicochemical Properties
| Molecular Formula | C12H17FN6O3 |
| Molecular Weight | 312.3002 |
| Exact Mass | 312.134 |
| CAS # | 1998705-62-6 |
| Related CAS # | Bemnifosbuvir hemisulfate;2241337-84-6;Bemnifosbuvir;1998705-64-8 |
| PubChem CID | 122510185 |
| Appearance | White to off-white solid powder |
| LogP | 0.4 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 22 |
| Complexity | 420 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | F[C@]1(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O[C@@]1([H])N1C([H])=NC2=C(N([H])C([H])([H])[H])N=C(N([H])[H])N=C12)O[H] |
| InChi Key | HPINXBYYNVDDEB-GSWPYSDESA-N |
| InChi Code | InChI=1S/C12H17FN6O3/c1-12(13)7(21)5(3-20)22-10(12)19-4-16-6-8(15-2)17-11(14)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H3,14,15,17,18)/t5-,7-,10-,12-/m1/s1 |
| Chemical Name | (2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol |
| 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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | EC50/EC95: 15.7 μM (HCV replicon)[1]. |
| References |
[1]. BETA-D-2-DEOXY-2-ALPHA-FLUORO-2- BETA-C-SUBSTITUTED-2-MODIFIED N6-SUBSTITUTED PURINE NUCLEOTDES FORHCV TREATMENT. US20160257706A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : 60 mg/mL (192.12 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.01 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 (8.01 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 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (8.01 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 25.0 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 | 3.2020 mL | 16.0102 mL | 32.0205 mL | |
| 5 mM | 0.6404 mL | 3.2020 mL | 6.4041 mL | |
| 10 mM | 0.3202 mL | 1.6010 mL | 3.2020 mL |