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Cytidin-3'-(dihydrogenphosphat)
CMP · CYTIDYLIC ACID · 5'-CMP · 5'-CYTIDYLIC ACID · 5'-CYTIDINE MONOPHOSPHATE · CYTIDINE-5'-MONOPHOSPHORIC ACID · ((2R,3S,4R,5R)-5-(4-aMino-2-oxopyriMidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)Methyl dihydrogen phosphate · C-5-P
Identifikatoren & physikalische Daten
| CAS No. | 63-37-6 |
|---|---|
| Summenformel | C9H14N3O8P |
| Durchschnittliche Molmasse | 323,2 g/mol |
| Monoisotopische Masse | 323,05185104 g/mol |
| SMILES | Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 |
| InChIKey | IERHLVCPSMICTF-XVFCMESISA-N |
| PubChem CID | 6131 |
| ChEMBL | CHEMBL307679 |
| ChEBI | CHEBI:17361 |
| EC No. | 200-556-6 |
| DTXSID | DTXSID50889322 |
| Lokaler Name | Cytidin-3'-(dihydrogenphosphat) |
Chemische & physikalische Eigenschaften
| XLogP | -3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 175 |
| H-Brücken-Donoren | 5 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 531 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Crystal structure |
| Schmelzpunkt | 233 °C~222 °C (dec.) |
| Physical Description | Solid |
| Collision Cross Section | 167 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]166.3 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]163 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine]168.77 Ų [M+H]+ [CCS Type: DTMethod: stepped-field]167.1 Ų [M+H]+ |
| Siedepunkt | 678.1±65.0 °C(Predicted) |
| Dichte | 2.15±0.1 g/cm3(Predicted) |
| Brechungsindex | 9.8 ° (C=1, 0.5mol/L Na2HPO4) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Water (Slightly, Heated)soluble |
| Aggregatzustand | crystalline |
| pKa (Säurekonstante) | pK2:4.39(0)pK3:6.62(+1) (25°C) |
| Farbe | White |
| Biologische Quelle | synthetic |
| BRN | 46982 |
| 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 |
| InChIKey | IERHLVCPSMICTF-JDNPWWSISA-N |
| SMILES | P(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O)(O)(O)=O |
| CAS Datenbank | 63-37-6(CAS DataBase Reference) |
| EPA chemische Informationen | 5'-Cytidylic acid (63-37-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 94.4% (17 of 18) of all reports.Not ClassifiedAggregated GHS information provided per 18 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/222475'-Cytidylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Not Classified |
| Protective Action Criteria (PAC) | 4.3 [mg/m3]48 [mg/m3]290 [mg/m3] |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29349990 |
| RTECS-Nr. | HA3980000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | LD50 intraperitoneal in mouse: > 1gm/kg |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 24/25-37/39-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Cytidine 5'-monophosphate (5'-CMP) is a key intermediate in the production of nucleotide derivatives and has been widely used in the food, agriculture and pharmaceutical industries.