![Xanthine, 8-[[4-[2-(4-aminophenyl)-1-carboxy]ethylamino]carbonyl]methoxyphenyl]-1,3-dipropyl](/api/spectrum/AdQ7FAewZa0/structure.png?h=300&w=458 "Xanthine, 8-[[4-[2-(4-aminophenyl)-1-carboxy]ethylamino]carbonyl]methoxyphenyl]-1,3-dipropyl")
| SpectraBase Compound ID | BfhDfmbcK1V |
|---|---|
| InChI | InChI=1S/C28H32N6O6/c1-3-13-33-25-23(26(36)34(14-4-2)28(33)39)31-24(32-25)18-7-11-20(12-8-18)40-16-22(35)30-21(27(37)38)15-17-5-9-19(29)10-6-17/h5-12,21H,3-4,13-16,29H2,1-2H3,(H,30,35)(H,31,32)(H,37,38) |
| InChIKey | WCRAPEUDEZLSJM-UHFFFAOYSA-N |
| Mol Weight | 548.6 g/mol |
| Molecular Formula | C28H32N6O6 |
| Exact Mass | 548.238333 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AdQ7FAewZa0 |
|---|---|
| Name | Xanthine, 8-[[4-[2-(4-aminophenyl)-1-carboxy]ethylamino]carbonyl]methoxyphenyl]-1,3-dipropyl |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 548.238332768 u |
| Formula | C28H32N6O6 |
| InChI | InChI=1S/C28H32N6O6/c1-3-13-33-25-23(26(36)34(14-4-2)28(33)39)31-24(32-25)18-7-11-20(12-8-18)40-16-22(35)30-21(27(37)38)15-17-5-9-19(29)10-6-17/h5-12,21H,3-4,13-16,29H2,1-2H3,(H,30,35)(H,31,32)(H,37,38) |
| InChIKey | WCRAPEUDEZLSJM-UHFFFAOYSA-N |
| Molecular Weight | 548.600 g/mol |
| SMILES | C1=C(C=CC(=C1)N)CC(NC(COC1=CC=C(C=C1)C1=NC=2N(C(N(C(C2N1)=O)CCC)=O)CCC)=O)C(O)=O |