Tetra- and hexa-hydrates of bis-(aden-inium) zoledronate
| Autor: | Krishnan Ravikumar, Babu Varghese, Balasubramanian Sridhar |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
Anions
Tetrahydrate Stereochemistry Imidazoles Organophosphonates Water Protonation Hydrogen Bonding Crystal structure Condensed Matter Physics Crystallography X-Ray Phosphonate Medicinal chemistry Cocrystal Inorganic Chemistry chemistry.chemical_compound Deprotonation Hydrates Hydration Hydrogen Ions Base pairs Co-crystals hydrated bis-(adeninium) zoledronate Ionization state Partial deprotonation Protonated Water-water zwitterion Ionization of liquids ampholyte anion bis(6 amino 7H purin 1 ium)hydrogen(1 hydroxy 2 (1H imidazol 3 ium 1 yl) 1 phosphonatoethyl)phosphonate tetrahydrate) bis(6-amino-7H-purin-1-ium)hydrogen(1-hydroxy-2-(1H-imidazol-3-ium-1-yl)-1-phosphonatoethyl)phosphonate tetrahydrate) imidazole derivative phosphonic acid derivative water article base-pair interactions chemistry crystal structure hydrated bis(adeninium) zoledronate hydrogen bond partial deprotonation water-water interactions X ray crystallography Zwitterion Materials Chemistry Imidazole Physical and Theoretical Chemistry |
| Zdroj: | IndraStra Global. |
| ISSN: | 2381-3652 |
| Popis: | The present paper reports the structures of bis(adeninium) zoledronate tetrahydrate {systematic name: bis(6-amino-7H-purin-1-ium) hydrogen [1-hydroxy-2-(1H-imidazol-3-ium-1-yl)-1-phosphonatoethyl]phosphonate tetrahydrate}, 2C5H6N5+·C5H8N2O7P22−·4H2O, (I), and bis(adeninium) zoledronate hexahydrate {systematic name: a 1:1 cocrystal of bis(6-amino-7H-purin-1-ium) hydrogen [1-hydroxy-2-(1H-imidazol-3-ium-1-yl)-1-phosphonatoethyl]phosphonate hexahydrate and 6-amino-7H-purin-1-ium 6-amino-7H-purine dihydrogen [1-hydroxy-2-(1H-imidazol-3-ium-1-yl)ethane-1,1-diyl]diphosphonate hexahydrate}, 2C5H6N5+·C5H8N2O7P22−·6H2O, (II). One of the adenine molecules and one of the phosphonate groups of the zoledronate anion of (II) are protonated on a 50% basis. The zoledronate group displays its usual zwitterionic character, with a protonated imidazole ring; however, the ionization state of the phosphonate groups of the anion for (I) and (II) are different. In (I), the anion has both singly and doubly deprotonated phosphonate groups, while in (II), it has one singly deprotonated phosphonate group and a partially deprotonated phosphonate group. In (I), the cations form anR22(10) base pair, while in (II), they formR22(8) andR22(10) base pairs. Two water molecules in (I) and five water molecules in (II) are involved in water–water interactions. The presence of an additional two water molecules in the structure of (II) might influence the different ionization state of the anion as well as the different packing mode compared to (I). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|