| SpectraBase Compound ID | A2BWDl02x0z |
|---|---|
| InChI | InChI=1S/C13H18N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7,9,19H,4-6H2,1-3H3 |
| InChIKey | OUPLCQFWIKGKIB-UHFFFAOYSA-N |
| Mol Weight | 294.31 g/mol |
| Molecular Formula | C13H18N4O4 |
| Exact Mass | 294.132805 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6QhECHH5Z5z |
|---|---|
| Name | Pentoxifylline-metabolite 13 (-hydroxy) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 294.132805072 u |
| Formula | C13H18N4O4 |
| InChI | InChI=1S/C13H18N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7,9,19H,4-6H2,1-3H3 |
| InChIKey | OUPLCQFWIKGKIB-UHFFFAOYSA-N |
| SMILES | OC(CCCN1C(=O)N(C2=C(C1=O)N(C=N2)C)C)C(=O)C |