| SpectraBase Compound ID | CF5YtB4QW4o |
|---|---|
| InChI | InChI=1S/C11H17BrN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10-,11?/m1/s1 |
| InChIKey | SZDDAIIYYHYDHQ-XSOVWSCMSA-N |
| Mol Weight | 584.11 g/mol |
| Molecular Formula | C11H17BrN5O12P3 |
| Exact Mass | 582.926995 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CMNg45cquzC |
|---|---|
| Name | Pyrophosphoryl(bromo)methyl-o-(adenosin-5'-yl)phosphonic acid(diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 582.926994989 u |
| Formula | C11H17BrN5O12P3 |
| InChI | InChI=1S/C11H17BrN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10-,11?/m1/s1 |
| InChIKey | SZDDAIIYYHYDHQ-XSOVWSCMSA-N |
| Molecular Weight | 584.105 g/mol |
| SMILES | OP(C(P(OC[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=Nc2c1ncnc2N)[H])[H])(=O)O)Br)(=O)OP(O)(=O)O |