| SpectraBase Compound ID | 4WXjMmHVXkd |
|---|---|
| InChI | InChI=1S/C12H18N4O2/c1-4-5-6-7-16-10-9(14(2)8-13-10)11(17)15(3)12(16)18/h8H,4-7H2,1-3H3 |
| InChIKey | VSVXMSHTTHIQJX-UHFFFAOYSA-N |
| Mol Weight | 250.3 g/mol |
| Molecular Formula | C12H18N4O2 |
| Exact Mass | 250.142976 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7F0XbRP1Wnd |
|---|---|
| Name | N-Pentyl extract derivative of 1,7-dimethylxanthine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 250.142975834 u |
| Formula | C12H18N4O2 |
| InChI | InChI=1S/C12H18N4O2/c1-4-5-6-7-16-10-9(14(2)8-13-10)11(17)15(3)12(16)18/h8H,4-7H2,1-3H3 |
| InChIKey | VSVXMSHTTHIQJX-UHFFFAOYSA-N |
| Molecular Weight | 250.302 g/mol |
| SMILES | C12=C(C(=O)N(C(N2CCCCC)=O)C)N(C)C=N1 |