phosphonate](/api/spectrum/FIbEwVcTMyr/structure.png?h=300&w=458 "Symm-P1,P4-bis[(5'-adenosyl)phospho](beta-ethoxycarbonyl-alpha-phosphonoethyl)phosphonate")
| SpectraBase Compound ID | 5TwkHyZaGRw |
|---|---|
| InChI | InChI=1S/C24H34N10O20P4/c1-2-48-23(39)24(55(40,41)53-57(44,45)49-3-9-13(35)15(37)21(51-9)33-7-31-11-17(25)27-5-29-19(11)33)56(42,43)54-58(46,47)50-4-10-14(36)16(38)22(52-10)34-8-32-12-18(26)28-6-30-20(12)34/h5-10,13-16,21-22,24,35-38H,2-4H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,25,27,29)(H2,26,28,30)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1 |
| InChIKey | ZWEYUWQENKGBSZ-LAMCKDNKSA-N |
| Mol Weight | 906.5 g/mol |
| Molecular Formula | C24H34N10O20P4 |
| Exact Mass | 906.090132 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FIbEwVcTMyr |
|---|---|
| Name | Symm-P1,P4-bis[(5'-adenosyl)phospho](beta-ethoxycarbonyl-alpha-phosphonoethyl)phosphonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 906.090131507 u |
| Formula | C24H34N10O20P4 |
| InChI | InChI=1S/C24H34N10O20P4/c1-2-48-23(39)24(55(40,41)53-57(44,45)49-3-9-13(35)15(37)21(51-9)33-7-31-11-17(25)27-5-29-19(11)33)56(42,43)54-58(46,47)50-4-10-14(36)16(38)22(52-10)34-8-32-12-18(26)28-6-30-20(12)34/h5-10,13-16,21-22,24,35-38H,2-4H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,25,27,29)(H2,26,28,30)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1 |
| InChIKey | ZWEYUWQENKGBSZ-LAMCKDNKSA-N |
| Molecular Weight | 906.481 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)OCC)(=O)O)(O)=O)(O3)[H])(O)[H])(O)[H])[H])C=Nc12 |