Physicochemical Properties
| Molecular Formula | C9H11N2NA2O8P |
| Molecular Weight | 352.15 |
| Exact Mass | 352.004 |
| CAS # | 42155-08-8 |
| Related CAS # | 964-26-1 (Parent) |
| PubChem CID | 13957223 |
| Appearance | White to off-white solid powder |
| Density | 1.742 g/cm3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 22 |
| Complexity | 477 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])[O-])O.[Na+].[Na+] |
| InChi Key | FXVXMLXAXVVONE-CDNBRZBRSA-L |
| InChi Code | InChI=1S/C9H13N2O8P.2Na/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17;;/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17);;/q;2*+1/p-2/t5-,6+,8+;;/m0../s1 |
| Chemical Name | disodium;[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate |
| 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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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]. The role of protein dynamics in thymidylate synthase catalysis: variants of conserved 2'-deoxyuridine 5'-monophosphate (dUMP)-binding Tyr-261. Biochemistry. 2006 Jun 20;45(24):7415-28. |
Solubility Data
| Solubility (In Vitro) |
H2O: 250 mg/mL (709.92 mM) DMSO: < 1 mg/mL |
| Solubility (In Vivo) |
Solubility in Formulation 1: 100 mg/mL (283.97 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8397 mL | 14.1985 mL | 28.3970 mL | |
| 5 mM | 0.5679 mL | 2.8397 mL | 5.6794 mL | |
| 10 mM | 0.2840 mL | 1.4198 mL | 2.8397 mL |