Physicochemical Properties
| Molecular Formula | C40H47N4O9P |
| Molecular Weight | 758.796351671219 |
| Exact Mass | 758.31 |
| CAS # | 206055-76-7 |
| PubChem CID | 23567785 |
| Appearance | White to off-white solid powder |
| LogP | 4.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 17 |
| Heavy Atom Count | 54 |
| Complexity | 1310 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | P(N(C(C)C)C(C)C)(OCCC#N)OC1[C@@H]2[C@H](N3C=CC(NC3=O)=O)O[C@@]1(COC(C1C=CC=CC=1)(C1C=CC(=CC=1)OC)C1C=CC(=CC=1)OC)CO2 |
| InChi Key | ROCIJWWVBQZMMI-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C40H47N4O9P/c1-27(2)44(28(3)4)54(51-24-10-22-41)53-36-35-37(43-23-21-34(45)42-38(43)46)52-39(36,25-49-35)26-50-40(29-11-8-7-9-12-29,30-13-17-32(47-5)18-14-30)31-15-19-33(48-6)20-16-31/h7-9,11-21,23,27-28,35-37H,10,24-26H2,1-6H3,(H,42,45,46) |
| Chemical Name | 3-[[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile |
| Synonyms | DMTr-LNA-U-3-CED-Phosphora |
| 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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~65.9 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.29 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 (3.29 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 | 1.3179 mL | 6.5894 mL | 13.1787 mL | |
| 5 mM | 0.2636 mL | 1.3179 mL | 2.6357 mL | |
| 10 mM | 0.1318 mL | 0.6589 mL | 1.3179 mL |