Physicochemical Properties
| Molecular Formula | C11H13IN4O3 |
| Molecular Weight | 376.15 |
| Exact Mass | 376.003 |
| CAS # | 166247-63-8 |
| Related CAS # | (2S,3R,5S)-7-Deaza-2'-deoxy-7-iodoadenosine;908130-61-0 |
| PubChem CID | 15289165 |
| Appearance | White to off-white solid powder |
| Density | 2.4±0.1 g/cm3 |
| Boiling Point | 657.4±55.0 °C at 760 mmHg |
| Flash Point | 351.4±31.5 °C |
| Vapour Pressure | 0.0±2.1 mmHg at 25°C |
| Index of Refraction | 1.882 |
| LogP | 0.97 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 19 |
| Complexity | 337 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | C1[C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)I)CO)O |
| InChi Key | LIIIRHQRQZIIRT-XLPZGREQSA-N |
| InChi Code | InChI=1S/C11H13IN4O3/c12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11/h2,4,6-8,17-18H,1,3H2,(H2,13,14,15)/t6-,7+,8+/m0/s1 |
| Chemical Name | (2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol |
| Synonyms | 7-Deaza-2'-deoxy-7-iodoadenosine |
| 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]. Oligonucleotides Containing 7‐Deazaadenines: The Influence of the 7‐Substituent Chain Length and Charge on the Duplex Stability. Research Article. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~132.9 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.65 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 (6.65 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 (6.65 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 | 2.6585 mL | 13.2926 mL | 26.5851 mL | |
| 5 mM | 0.5317 mL | 2.6585 mL | 5.3170 mL | |
| 10 mM | 0.2659 mL | 1.3293 mL | 2.6585 mL |