![Adenosine, N-[4-[(4-trifluoromethylphenyl)aminocarboxy]methylphenyl]-](/api/spectrum/3PmvapLGKTY/structure.png?h=300&w=458 "Adenosine, N-[4-[(4-trifluoromethylphenyl)aminocarboxy]methylphenyl]-")
| SpectraBase Compound ID | FJ7J6MHcZsg |
|---|---|
| InChI | InChI=1S/C25H23F3N6O5/c26-25(27,28)14-3-7-15(8-4-14)32-18(36)9-13-1-5-16(6-2-13)33-22-19-23(30-11-29-22)34(12-31-19)24-21(38)20(37)17(10-35)39-24/h1-8,11-12,17,20-21,24,35,37-38H,9-10H2,(H,32,36)(H,29,30,33)/t17-,20-,21-,24-/m1/s1 |
| InChIKey | WIIGAKDAGVCDKY-FGSUIDRYSA-N |
| Mol Weight | 544.49 g/mol |
| Molecular Formula | C25H23F3N6O5 |
| Exact Mass | 544.168202 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3PmvapLGKTY |
|---|---|
| Name | Adenosine, N-[4-[(4-trifluoromethylphenyl)aminocarboxy]methylphenyl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 544.168202349 u |
| Formula | C25H23F3N6O5 |
| InChI | InChI=1S/C25H23F3N6O5/c26-25(27,28)14-3-7-15(8-4-14)32-18(36)9-13-1-5-16(6-2-13)33-22-19-23(30-11-29-22)34(12-31-19)24-21(38)20(37)17(10-35)39-24/h1-8,11-12,17,20-21,24,35,37-38H,9-10H2,(H,32,36)(H,29,30,33)/t17-,20-,21-,24-/m1/s1 |
| InChIKey | WIIGAKDAGVCDKY-FGSUIDRYSA-N |
| Molecular Weight | 544.491 g/mol |
| SMILES | C12=C(C(=NC=N2)NC2=CC=C(C=C2)CC(=O)NC2=CC=C(C=C2)C(F)(F)F)N=CN1[C@@]1(O[C@@]([C@]([C@]1(O)[H])(O)[H])(CO)[H])[H] |