| SpectraBase Compound ID | oEh9ts57pr |
|---|---|
| InChI | InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ |
| InChIKey | IQVRBWUUXZMOPW-PKNBQFBNSA-N |
| Mol Weight | 384.44 g/mol |
| Molecular Formula | C20H24N4O4 |
| Exact Mass | 384.179755 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CeQ9Fq38Ht4 |
|---|---|
| Name | Istradefylline |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 384.179755265 u |
| Formula | C20H24N4O4 |
| InChI | InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ |
| InChIKey | IQVRBWUUXZMOPW-PKNBQFBNSA-N |
| Molecular Weight | 384.436 g/mol |
| SMILES | C=1(N(C2=C(N1)N(C(N(C2=O)CC)=O)CC)C)\C=C\C1=CC=C(OC)C(OC)=C1 |