Physicochemical Properties
Molecular Formula | C38H37N3O7 |
Molecular Weight | 647.72 |
Exact Mass | 647.263 |
CAS # | 104579-03-5 |
PubChem CID | 11331209 |
Appearance | White to off-white solid powder |
Density | 1.26±0.1 g/cm3(Predicted) |
LogP | 5.551 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 7 |
Rotatable Bond Count | 11 |
Heavy Atom Count | 48 |
Complexity | 1120 |
Defined Atom Stereocenter Count | 3 |
SMILES | CC1=CN(C(=O)N=C1NC(=O)C2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O |
InChi Key | YWHPQMVQHSPNRU-LBFZIJHGSA-N |
InChi Code | InChI=1S/C38H37N3O7/c1-25-23-41(37(44)40-35(25)39-36(43)26-10-6-4-7-11-26)34-22-32(42)33(48-34)24-47-38(27-12-8-5-9-13-27,28-14-18-30(45-2)19-15-28)29-16-20-31(46-3)21-17-29/h4-21,23,32-34,42H,22,24H2,1-3H3,(H,39,40,43,44)/t32-,33+,34+/m0/s1 |
Chemical Name | N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-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 : 41.67 mg/mL (64.33 mM) |
Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.21 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 20.8 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: ≥ 2.08 mg/mL (3.21 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 20.8 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: ≥ 2.08 mg/mL (3.21 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 20.8 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 | 1.5439 mL | 7.7194 mL | 15.4388 mL | |
5 mM | 0.3088 mL | 1.5439 mL | 3.0878 mL | |
10 mM | 0.1544 mL | 0.7719 mL | 1.5439 mL |