| SpectraBase Compound ID | 5KxwDs6gjpE |
|---|---|
| InChI | InChI=1S/C18H14N4S/c1-3-7-14(8-4-1)11-22-13-21-16-17(22)19-12-20-18(16)23-15-9-5-2-6-10-15/h1-10,12-13H,11H2 |
| InChIKey | ADCGNZUTMCMTDC-UHFFFAOYSA-N |
| Mol Weight | 318.4 g/mol |
| Molecular Formula | C18H14N4S |
| Exact Mass | 318.093918 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2l9NigDErXl |
|---|---|
| Name | 9-Benzyl-6-(phenylthio)-9H-purine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.093917641 u |
| Formula | C18H14N4S |
| InChI | InChI=1S/C18H14N4S/c1-3-7-14(8-4-1)11-22-13-21-16-17(22)19-12-20-18(16)23-15-9-5-2-6-10-15/h1-10,12-13H,11H2 |
| InChIKey | ADCGNZUTMCMTDC-UHFFFAOYSA-N |
| Molecular Weight | 318.398 g/mol |
| SMILES | C1=2C(N(CC=3C=CC=CC3)C=N1)=NC=NC2SC=1C=CC=CC1 |