| SpectraBase Compound ID | DREkKkWiRDz |
|---|---|
| InChI | InChI=1S/C18H14N4O2/c1-4-12-22-17(23)15-16(21(3)18(22)24)19-14(20(15)2)11-10-13-8-6-5-7-9-13/h1,5-9H,12H2,2-3H3 |
| InChIKey | JIHZMEMUWJTAIA-UHFFFAOYSA-N |
| Mol Weight | 318.34 g/mol |
| Molecular Formula | C18H14N4O2 |
| Exact Mass | 318.111676 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5bRraoYQVer |
|---|---|
| Name | 3,7-Dimethyl-8-(2-phenylethynyl)-L-propargylxanthine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.111675705 u |
| Formula | C18H14N4O2 |
| InChI | InChI=1S/C18H14N4O2/c1-4-12-22-17(23)15-16(21(3)18(22)24)19-14(20(15)2)11-10-13-8-6-5-7-9-13/h1,5-9H,12H2,2-3H3 |
| InChIKey | JIHZMEMUWJTAIA-UHFFFAOYSA-N |
| Molecular Weight | 318.336 g/mol |
| SMILES | C12=C(C(=O)N(C(N2C)=O)CC#C)N(C)C(=N1)C#CC1=CC=CC=C1 |