COENZYME A TRILITHIUM SALT CAS#: 18439-24-2; ChemWhat Code: 176315
Identification
| Product Name | COENZYME A TRILITHIUM SALT |
| IUPAC Name | trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate |
| Molecular Structure |  |
| CAS Registry Number | 18439-24-2 |
| EINECS Number | 242-317-9 |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | coenzyme A lithium salt;COENZYME A TRILITHIUM SALT CAS#: 18439-24-2 |
| Molecular Formula | C21H33Li3N7O16P3S |
| Molecular Weight | 785.33 |
| InChI | InChI=1S/C21H36N7O16P3S.3Li/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;/q;3*+1/p-3 |
| InChI Key | QSCBPHBAFBVXRK-UHFFFAOYSA-K |
| Canonical SMILES | [Li]OP(=O)(O)OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O[Li])OP(=O)(O[Li])OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O |
| Patent Information |
| No data available |
Physical Data
| Appearance | Light yellow or white powder |
| Solubility | Soluble in water |
| Sensitivity | Hygroscopic |
Spectra
| No data available |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium hydrogencarbonate In tetrahydrofuran; water for 2h; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 293499 |
| Storage | Store at -20℃, sealed well for a long time. |
| Shelf Life | 18 months |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 773.474 |
| logP | -6.392 |
| HBA | 23 |
| HBD | 9 |
| Matching Lipinski Rules | 1 |
| Veber rules component | |
| Polar Surface Area (PSA) | 375.99 |
| Rotatable Bond (RotB) | 20 |
| Matching Veber Rules | 0 |
| Use Pattern |
| COENZYME A TRILITHIUM SALT CAS#: 18439-24-2 Used as Enzyme. |
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