| SpectraBase Compound ID | A0WWBDcSTLC |
|---|---|
| InChI | InChI=1S/C25H25N7O3/c26-22-21-23(28-13-27-22)31(14-29-21)12-18(33)30(11-15-4-2-1-3-5-15)8-9-32-24(34)19-16-6-7-17(10-16)20(19)25(32)35/h1-7,13-14,16-17,19-20H,8-12H2,(H2,26,27,28)/t16-,17+,19?,20? |
| InChIKey | YTSGMFOVKPZTGN-FWYSVENZSA-N |
| Mol Weight | 471.52 g/mol |
| Molecular Formula | C25H25N7O3 |
| Exact Mass | 471.201888 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9rDVKODkoU0 |
|---|---|
| Name | exo-(bn)-Adenine monomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 471.201887690 u |
| Formula | C25H25N7O3 |
| InChI | InChI=1S/C25H25N7O3/c26-22-21-23(28-13-27-22)31(14-29-21)12-18(33)30(11-15-4-2-1-3-5-15)8-9-32-24(34)19-16-6-7-17(10-16)20(19)25(32)35/h1-7,13-14,16-17,19-20H,8-12H2,(H2,26,27,28)/t16-,17+,19?,20? |
| InChIKey | YTSGMFOVKPZTGN-FWYSVENZSA-N |
| Molecular Weight | 471.521 g/mol |
| SMILES | C1(N(C(C2[C@@]3(C=C[C@](C12)(C3)[H])[H])=O)CCN(C(CN1C2=C(C(N)=NC=N2)N=C1)=O)CC1=CC=CC=C1)=O |