| SpectraBase Compound ID | ALI3N7ZdqYy |
|---|---|
| InChI | InChI=1S/C18H14N4S/c1-22-16(13-8-4-2-5-9-13)21-15-17(22)19-12-20-18(15)23-14-10-6-3-7-11-14/h2-12H,1H3 |
| InChIKey | SQYJQTITEUGGTB-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 | H4vKOw1Uebc |
|---|---|
| Name | 9-Methyl-8-phenyl-6-(phenylsulfanyl)-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/c1-22-16(13-8-4-2-5-9-13)21-15-17(22)19-12-20-18(15)23-14-10-6-3-7-11-14/h2-12H,1H3 |
| InChIKey | SQYJQTITEUGGTB-UHFFFAOYSA-N |
| Molecular Weight | 318.398 g/mol |
| SMILES | C=1(N(C=2C(N1)=C(N=CN2)SC=1C=CC=CC1)C)C1=CC=CC=C1 |