![6-[(3-Fluorobenzyl)thio]-7H-purine](/api/spectrum/5ks90MhbEnG/structure.png?h=300&w=458 "6-[(3-Fluorobenzyl)thio]-7H-purine")
| SpectraBase Compound ID | 7sPzr0DkWmx |
|---|---|
| InChI | InChI=1S/C12H9FN4S/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17) |
| InChIKey | VBRFYTXQKPWMEZ-UHFFFAOYSA-N |
| Mol Weight | 260.29 g/mol |
| Molecular Formula | C12H9FN4S |
| Exact Mass | 260.053196 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5ks90MhbEnG |
|---|---|
| Name | 6-[(3-Fluorobenzyl)thio]-7H-purine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 260.053195643 u |
| Formula | C12H9FN4S |
| InChI | InChI=1S/C12H9FN4S/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17) |
| InChIKey | VBRFYTXQKPWMEZ-UHFFFAOYSA-N |
| Molecular Weight | 260.290 g/mol |
| SMILES | C1(F)=CC(=CC=C1)CSC1=NC=NC2=C1N=CN2 |