| SpectraBase Compound ID | 7LbKUpIl7YX |
|---|---|
| InChI | InChI=1S/C30H38N6O17P2/c1-17-13-35(29(41)33-27(17)39)25-11-21(49-19(3)37)23(51-25)15-47-54(43,45-9-5-7-31)53-55(44,46-10-6-8-32)48-16-24-22(50-20(4)38)12-26(52-24)36-14-18(2)28(40)34-30(36)42/h13-14,21-26H,5-6,9-12,15-16H2,1-4H3,(H,33,39,41)(H,34,40,42)/t21-,22-,23+,24+,25+,26+,54?,55?/m0/s1 |
| InChIKey | LGYXDLHCYRNMEO-DNBGOAJLSA-N |
| Mol Weight | 816.6 g/mol |
| Molecular Formula | C30H38N6O17P2 |
| Exact Mass | 816.176868 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GgmC6dMTUfb |
|---|---|
| Name | p,p'-di(Cyanoethyl)-p,p'-bis(3'-o-acetyldeoxythymidin-5'-yl)pyrophosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 816.176867767 u |
| Formula | C30H38N6O17P2 |
| InChI | InChI=1S/C30H38N6O17P2/c1-17-13-35(29(41)33-27(17)39)25-11-21(49-19(3)37)23(51-25)15-47-54(43,45-9-5-7-31)53-55(44,46-10-6-8-32)48-16-24-22(50-20(4)38)12-26(52-24)36-14-18(2)28(40)34-30(36)42/h13-14,21-26H,5-6,9-12,15-16H2,1-4H3,(H,33,39,41)(H,34,40,42)/t21-,22-,23+,24+,25+,26+,54?,55?/m0/s1 |
| InChIKey | LGYXDLHCYRNMEO-DNBGOAJLSA-N |
| Molecular Weight | 816.607 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@@]([C@@](COP(OP(OC[C@]3(O[C@@](N4C(NC(C(=C4)C)=O)=O)(C[C@@]3(OC(C)=O)[H])[H])[H])(=O)OCCC#N)(=O)OCCC#N)(O2)[H])(OC(C)=O)[H])[H])C1=O)C)=O |