Cytidylic acid CAS#: 63-37-6; 凯望编码 (ChemWhat Code): 96933
Identification
| 英文名 | Cytidylic acid |
| IUPAC Name | [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate |
| 分子结构 |  |
| CAS编号 | 63-37-6 |
| EINECS Number | 200-556-6 |
| MDL Number | MFCD00006544 |
| Beilstein Registry Number | 46982 |
| 别名 | [5′]cytidylic acid, 14C-Cytidin-5′-monophosphat, 5′-Cytidinmonophosphorsaeure, Cytidin-monophosphat, Cytidin-5′-phosphat |
| 分子式 | C9H14N3O8P |
| 分子量 | 323.199 |
| InChI | InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 |
| InChI Key | IERHLVCPSMICTF-XVFCMESISA-N |
| Canonical SMILES | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O |
| Isomeric SMILES | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
| Patent Information | ||
| No data available |
Physical Data
| Appearance | White or almost white crystalline powder |
| Water Solubility | Soluble |
| Refractive index | 9.8 ° (C=1, 0.5mol/L Na2HPO4) |
| pKa | pK2:4.39(0);pK3:6.62(+1) (25°C) |
| Melting Point, °C | Solvent (Melting Point) |
| 230 – 232 | |
| 228 – 230 | |
| 235 | |
| 240 – 242 | aq. ethanol |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Association with compound | aq. buffer | 23.84 | lutetium(III) |
| Association with compound | aq. buffer | 23.84 | neodymium(III) |
| Stability constant of the complex with … | H2O, various solvent(s) | 20 | 1,9-bis(6-phenanthridinium)-2,5,8-triazanonane tetrachloride |
| Solvent (Circular Dichroism) | Comment (Circular Dichroism) |
| H2O, various solvent(s) | 200 – 320 nm |
| H2O | 210 – 310 nm |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | water-d2 | 26.84 | 400 |
| Chemical shifts | 13C | water-d2 | 26.84 | 100 |
| Chemical shifts | 31P | water-d2 | 26.84 | 162 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | D2O | concentration dependence |
| Bands | KBr | in the presence of inorganic compounds. Object(s) of Study: pH dependence |
| Bands | KBr | 1652 – 584 1/cm |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | 300 – 700 nm | |
| Spectrum | H2O | 220 – 425 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| With water; lithium fluoride at 25℃; pH=8.6; Reagent/catalyst; pH-value; Experimental Procedure General procedure: 15mM solutions of selected activated nucleotides, ImpN (N = A, U, C, G, dA)2 were dissolved in 1M sodium fluoride (Sigma). The reaction mixtures were allowed to stand at 24 °C for 8-10 days with periodic monitoring by HPLC using a reverse phase column. After completion of the reaction, each product mixture comprised the corresponding phosphorofluoridate together with a small amount of the NMP hydrolysis product. The materials were separated using a semi-preparative reverse phase Alltima C-18, 5 (10 mm x 300 mm)column (Alltech, Grace Davison) under isocratic conditions (88percent of 0.2percent aqueous formic acid (Sigma) and 12percent of 30percent acetonitrile in water with 0.2percent formic acid) at flow rate of mL/minute. The individual samples collected were analyzed by mass spectrometry. | A 14.2% B 85.4% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
Other Data
| Transportation | Not dangerous goods |
| Under the room temperature and away from light | |
| HS Code | 294200 |
| Storage | Under the room temperature and away from light |
| Shelf Life | |
| Market Price | USD 87/kg |
| Use Pattern |
| Cytidylic acid CAS#: 63-37-6 is used as a substrate of uridine monophosphate (UMP)/cytidine monophosphate (CMP) kinase (EC 2.7.4.4) to form CDP which upon phosphorylation to CTP supports DNA and RNA biosynthesis. |
| Duchenne’s dystrophy in composition with polyunsaturated fatty acid |
| Multiple Sclerosis in composition with polyunsaturated fatty acid |
| Parkinson’s disease in composition with polyunsaturated fatty acid |
| austistic spectrum disorder in composition with polyunsaturated fatty acid |
| autonomic neuropathy in composition with polyunsaturated fatty acid |
| cerebral palsy in composition with polyunsaturated fatty acid |
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