| SpectraBase Compound ID | 52HRIA2albj |
|---|---|
| InChI | InChI=1S/C23H24N7O7P/c24-8-4-10-34-38(33,35-11-5-9-25)36-13-18-17(31)12-19(37-18)30-15-28-20-21(26-14-27-22(20)30)29-23(32)16-6-2-1-3-7-16/h1-3,6-7,14-15,17-19,31H,4-5,10-13H2,(H,26,27,29,32)/t17-,18+,19+/m0/s1 |
| InChIKey | FQUYVNKVEQHQMF-IPMKNSEASA-N |
| Mol Weight | 541.46 g/mol |
| Molecular Formula | C23H24N7O7P |
| Exact Mass | 541.147483 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6M4gXz4nv2v |
|---|---|
| Name | 5'-o-bis(Cyanoethoxy)phosphoryl-N-benzoyladenosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 541.147483132 u |
| Formula | C23H24N7O7P |
| InChI | InChI=1S/C23H24N7O7P/c24-8-4-10-34-38(33,35-11-5-9-25)36-13-18-17(31)12-19(37-18)30-15-28-20-21(26-14-27-22(20)30)29-23(32)16-6-2-1-3-7-16/h1-3,6-7,14-15,17-19,31H,4-5,10-13H2,(H,26,27,29,32)/t17-,18+,19+/m0/s1 |
| InChIKey | FQUYVNKVEQHQMF-IPMKNSEASA-N |
| Molecular Weight | 541.461 g/mol |
| SMILES | O[C@@]1([C@](O[C@@](N2c3c(c(ncn3)NC(c3ccccc3)=O)N=C2)(C1)[H])(COP(OCCC#N)(=O)OCCC#N)[H])[H] |