Identifikatoren & physikalische Daten
| CAS No. | 56905-41-0 |
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| Summenformel | C9H13N3O4 |
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| Durchschnittliche Molmasse | 227,22 g/mol |
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| Monoisotopische Masse | 227,0906059 g/mol |
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| SMILES | Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 |
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| InChIKey | CKTSBUTUHBMZGZ-SHYZEUOFSA-N |
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| PubChem CID | 13711 |
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| ChEMBL | CHEMBL66115 |
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| ChEBI | CHEBI:15698 |
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| EC No. | 213-454-1 |
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| DTXSID | DTXSID70883620 |
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Chemische & physikalische Eigenschaften
| XLogP | -1,8 |
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| Polarare Oberfläche (TPSA) | 108 |
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| H-Brücken-Donoren | 3 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 355 |
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| Stoffklassen | Biological Agents -> Nucleic Acids and Derivatives |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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| LogP (Verteilungskoeffizient) | -1.77 |
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| Löslichkeit | 870 mg/mL |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Schmelzpunkt | 207 - 210 °C |
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| Physical Description | White powder[Sigma-Aldrich MSDS]Solid |
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| Collision Cross Section | 158.41 Ų [M+Na]+ [CCS Type: DTMethod: stepped-field]146.84 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]155.2 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]149.1 Ų [M-H]- |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 92.3% (12 of 13) of all reports.Not ClassifiedAggregated GHS information provided per 13 reports by companies from 2 notifications to the ECHA C&L Inventory. |
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| Gefahrenübersicht | May cause irritation[Sigma-Aldrich MSDS] |
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| Hazard Classes and Categories | Not Classified |
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