Physicochemical Properties
| Molecular Formula | C37H35N3O8 |
| Molecular Weight | 649.69 |
| Exact Mass | 649.242 |
| CAS # | 81246-76-6 |
| PubChem CID | 13168511 |
| Appearance | White to off-white solid powder |
| Melting Point | 132-135°C |
| LogP | 4.213 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 48 |
| Complexity | 1110 |
| 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=CC(=NC5=O)NC(=O)C6=CC=CC=C6)O)O |
| InChi Key | KCLOEKUQZJAMFG-NHASGABXSA-N |
| InChi Code | InChI=1S/C37H35N3O8/c1-45-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(46-2)20-16-27)47-23-30-32(41)33(42)35(48-30)40-22-21-31(39-36(40)44)38-34(43)24-9-5-3-6-10-24/h3-22,30,32-33,35,41-42H,23H2,1-2H3,(H,38,39,43,44)/t30-,32-,33-,35-/m1/s1 |
| Chemical Name | N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-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 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
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (153.92 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (3.85 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 (3.85 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (3.85 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 | 1.5392 mL | 7.6960 mL | 15.3920 mL | |
| 5 mM | 0.3078 mL | 1.5392 mL | 3.0784 mL | |
| 10 mM | 0.1539 mL | 0.7696 mL | 1.5392 mL |