Physicochemical Properties
Molecular Formula | C9H12N2O5 |
Molecular Weight | 228.20 |
Exact Mass | 228.074 |
CAS # | 7057-27-4 |
PubChem CID | 145984 |
Appearance | White to light yellow solid powder |
Density | 1.5±0.1 g/cm3 |
Melting Point | 176-177℃ |
Index of Refraction | 1.603 |
LogP | -1.75 |
Hydrogen Bond Donor Count | 3 |
Hydrogen Bond Acceptor Count | 5 |
Rotatable Bond Count | 2 |
Heavy Atom Count | 16 |
Complexity | 343 |
Defined Atom Stereocenter Count | 3 |
SMILES | O=C1NC(C=CN1[C@@H]2O[C@H](CO)C[C@H]2O)=O |
InChi Key | QOXJRLADYHZRGC-SHYZEUOFSA-N |
InChi Code | InChI=1S/C9H12N2O5/c12-4-5-3-6(13)8(16-5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 |
Chemical Name | 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione |
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
References | [1]. Lin TS, et al. Synthesis and anticancer activity of various 3'-deoxy pyrimidine nucleoside analogues and crystal structure of 1-(3-deoxy-beta-D-threo-pentofuranosyl)cytosine. J Med Chem. 1991;34(2):693-701. |
Solubility Data
Solubility (In Vitro) | DMSO : 50 mg/mL (219.11 mM) |
Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.96 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 (10.96 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 (10.96 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 | 4.3821 mL | 21.9106 mL | 43.8212 mL | |
5 mM | 0.8764 mL | 4.3821 mL | 8.7642 mL | |
10 mM | 0.4382 mL | 2.1911 mL | 4.3821 mL |