| SpectraBase Compound ID | 2HDsCiJdvSo |
|---|---|
| InChI | InChI=1S/C12H14N4O4S/c1-7(17)20-8(12(18)19)3-2-4-21-11-9-10(14-5-13-9)15-6-16-11/h5-6,8H,2-4H2,1H3,(H,18,19)(H,13,14,15,16) |
| InChIKey | XUPMDDNINVJTCB-UHFFFAOYSA-N |
| Mol Weight | 310.33 g/mol |
| Molecular Formula | C12H14N4O4S |
| Exact Mass | 310.073576 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ER0H2YtN31 |
|---|---|
| Name | 2-(Acetyloxy)-5-(9H-purin-6-ylsulfanyl)pentanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 310.073576117 u |
| Formula | C12H14N4O4S |
| InChI | InChI=1S/C12H14N4O4S/c1-7(17)20-8(12(18)19)3-2-4-21-11-9-10(14-5-13-9)15-6-16-11/h5-6,8H,2-4H2,1H3,(H,18,19)(H,13,14,15,16) |
| InChIKey | XUPMDDNINVJTCB-UHFFFAOYSA-N |
| SMILES | N1C=NC=2C(SCCCC(C(=O)O)OC(=O)C)=NC=NC12 |