| SpectraBase Compound ID | BLgjLlVi3Bh |
|---|---|
| InChI | InChI=1S/C21H26ClN7O/c1-3-29-12-23-18-19(25-15-8-6-7-14(22)11-15)27-21(28-20(18)29)26-17-10-5-4-9-16(17)24-13(2)30/h6-8,11-12,16-17H,3-5,9-10H2,1-2H3,(H,24,30)(H2,25,26,27,28)/t16-,17+/m0/s1 |
| InChIKey | LTLUQANKAQUESF-DLBZAZTESA-N |
| Mol Weight | 427.94 g/mol |
| Molecular Formula | C21H26ClN7O |
| Exact Mass | 427.188736 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1X4T0fPdjII |
|---|---|
| Name | N2-((1R,2S)-2-Aminocyclohexyl)-N6-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine, N''-acetyl |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 427.188736184 u |
| Formula | C21H26ClN7O |
| InChI | InChI=1S/C21H26ClN7O/c1-3-29-12-23-18-19(25-15-8-6-7-14(22)11-15)27-21(28-20(18)29)26-17-10-5-4-9-16(17)24-13(2)30/h6-8,11-12,16-17H,3-5,9-10H2,1-2H3,(H,24,30)(H2,25,26,27,28)/t16-,17+/m0/s1 |
| InChIKey | LTLUQANKAQUESF-DLBZAZTESA-N |
| Molecular Weight | 427.940 g/mol |
| SMILES | C1=NC2=C(N1CC)N=C(N=C2NC1=CC(=CC=C1)Cl)N[C@]1([C@](CCCC1)(NC(=O)C)[H])[H] |