| SpectraBase Compound ID | qEegVvtgUD |
|---|---|
| InChI | InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) |
| InChIKey | JQMGATKUPCKDEG-UHFFFAOYSA-N |
| Mol Weight | 257.31 g/mol |
| Molecular Formula | C12H11N5S |
| Exact Mass | 257.073517 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KgSiqSct59O |
|---|---|
| Name | 6-(Benzylsulfanyl)-9H-purin-2-amine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 257.073516548 u |
| Formula | C12H11N5S |
| InChI | InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) |
| InChIKey | JQMGATKUPCKDEG-UHFFFAOYSA-N |
| SMILES | C(SC1=NC(=NC2=C1N=CN2)N)C1=CC=CC=C1 |