Physicochemical Properties
| Molecular Formula | C11H12CLN3O4 |
| Molecular Weight | 285.68 |
| Exact Mass | 285.052 |
| CAS # | 16754-80-6 |
| PubChem CID | 512127 |
| Appearance | White to off-white solid powder |
| Density | 1.87g/cm3 |
| Boiling Point | 591.4ºC at 760mmHg |
| Melting Point | 160-162ºC |
| Flash Point | 311.5ºC |
| Vapour Pressure | 7.8E-15mmHg at 25°C |
| Index of Refraction | 1.786 |
| LogP | 0 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 19 |
| Complexity | 337 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | C1=CN(C2=C1C(=NC=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
| InChi Key | BFDDOTZWMOKUCD-KCGFPETGSA-N |
| InChi Code | InChI=1S/C11H12ClN3O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2/t6-,7-,8-,11-/m1/s1 |
| Chemical Name | (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| 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: (1). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture.(2). This product is not stable in solution, please use freshly prepared working solution for optimal results. |
| 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]. Antifungal Activity of Substituted 7-(β-D-Ribofuranosyl)pyrrolo-[2,3-d]pyrimidines. Agricultural and Biological Chemistry, Volume 40, Issue 7, 1 July 1976, Pages. |
Solubility Data
| Solubility (In Vitro) |
DMSO: 100 mg/mL (350.04 mM) H2O: 4.35 mg/mL (15.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.75 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 (8.75 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 (8.75 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. Solubility in Formulation 4: 2 mg/mL (7.00 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication (<60°C). (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.5004 mL | 17.5021 mL | 35.0042 mL | |
| 5 mM | 0.7001 mL | 3.5004 mL | 7.0008 mL | |
| 10 mM | 0.3500 mL | 1.7502 mL | 3.5004 mL |