phosphonate](/api/spectrum/DQglNskQ9l2/structure.png?h=300&w=458 "Symm-P1,P4-bis[(5'-adenosyl)phospho](beta-oxo-alpha-phosphonopropyl)phosphonate")
| SpectraBase Compound ID | BAx4srVANY4 |
|---|---|
| InChI | InChI=1S/C23H32N10O19P4/c1-8(34)23(53(39,40)51-55(43,44)47-2-9-13(35)15(37)21(49-9)32-6-30-11-17(24)26-4-28-19(11)32)54(41,42)52-56(45,46)48-3-10-14(36)16(38)22(50-10)33-7-31-12-18(25)27-5-29-20(12)33/h4-7,9-10,13-16,21-23,35-38H,2-3H2,1H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,24,26,28)(H2,25,27,29)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1 |
| InChIKey | LJIUCUVTXLFCBG-LAMCKDNKSA-N |
| Mol Weight | 876.5 g/mol |
| Molecular Formula | C23H32N10O19P4 |
| Exact Mass | 876.079567 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DQglNskQ9l2 |
|---|---|
| Name | Symm-P1,P4-bis[(5'-adenosyl)phospho](beta-oxo-alpha-phosphonopropyl)phosphonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 876.079566823 u |
| Formula | C23H32N10O19P4 |
| InChI | InChI=1S/C23H32N10O19P4/c1-8(34)23(53(39,40)51-55(43,44)47-2-9-13(35)15(37)21(49-9)32-6-30-11-17(24)26-4-28-19(11)32)54(41,42)52-56(45,46)48-3-10-14(36)16(38)22(50-10)33-7-31-12-18(25)27-5-29-20(12)33/h4-7,9-10,13-16,21-23,35-38H,2-3H2,1H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,24,26,28)(H2,25,27,29)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1 |
| InChIKey | LJIUCUVTXLFCBG-LAMCKDNKSA-N |
| Molecular Weight | 876.455 g/mol |
| SMILES | Nc1ncnc2N([C@]3([C@@]([C@@]([C@@](COP(OP(C(P(OP(OC[C@@]4([C@]([C@]([C@@](O4)(N4c5ncnc(c5N=C4)N)[H])(O)[H])(O)[H])[H])(=O)O)(=O)O)C(=O)C)(=O)O)(O)=O)(O3)[H])(O)[H])(O)[H])[H])C=Nc12 |