| SpectraBase Compound ID | 1QkWmIUKwQH |
|---|---|
| InChI | InChI=1S/C13H9N5O3S/c19-11(8-1-3-9(4-2-8)18(20)21)6-22-13-16-10-5-14-7-15-12(10)17-13/h1-5,7H,6H2,(H,14,15,16,17) |
| InChIKey | UIRYJYGBMCEFGV-UHFFFAOYSA-N |
| Mol Weight | 315.31 g/mol |
| Molecular Formula | C13H9N5O3S |
| Exact Mass | 315.04261 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GnIf9EXkFRN |
|---|---|
| Name | 1-(4-Nitrophenyl)-2-(1H-purin-8-ylthio)ethanone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 315.042610341 u |
| Formula | C13H9N5O3S |
| InChI | InChI=1S/C13H9N5O3S/c19-11(8-1-3-9(4-2-8)18(20)21)6-22-13-16-10-5-14-7-15-12(10)17-13/h1-5,7H,6H2,(H,14,15,16,17) |
| InChIKey | UIRYJYGBMCEFGV-UHFFFAOYSA-N |
| Molecular Weight | 315.307 g/mol |
| SMILES | C1=NC=C2C(=N1)N=C(N2)SCC(=O)C1=CC=C(C=C1)N(=O)=O |