Physicochemical Properties
| Molecular Formula | C38H35N5O7 |
| Molecular Weight | 673.71 |
| Exact Mass | 673.254 |
| CAS # | 81246-82-4 |
| PubChem CID | 14282135 |
| Appearance | White to off-white solid powder |
| Density | 1.36 |
| LogP | 4.796 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 50 |
| Complexity | 1050 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O)O |
| InChi Key | QPHBEJADZCSKCY-GONXPTGJSA-N |
| InChi Code | InChI=1S/C38H35N5O7/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-21-30-32(44)33(45)37(50-30)43-23-41-31-34(39-22-40-35(31)43)42-36(46)24-9-5-3-6-10-24/h3-20,22-23,30,32-33,37,44-45H,21H2,1-2H3,(H,39,40,42,46)/t30-,32-,33-,37-/m1/s1 |
| Chemical Name | N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide |
| 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
| References |
[1]. Cyclic di-nucleotide compounds and methods of use. Patent WO2017161349. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (148.43 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 13.16 mg/mL (19.53 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 131.6 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 2: ≥ 2.5 mg/mL (3.71 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.4843 mL | 7.4216 mL | 14.8432 mL | |
| 5 mM | 0.2969 mL | 1.4843 mL | 2.9686 mL | |
| 10 mM | 0.1484 mL | 0.7422 mL | 1.4843 mL |