![(2S)-2-[[4-[2-(2-Amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-pentanedioic-acid-diethylester](/api/spectrum/86FrwpV5Qdx/structure.png?h=300&w=458 "(2S)-2-[[4-[2-(2-Amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-pentanedioic-acid-diethylester")
| SpectraBase Compound ID | 5vcTa1kcmDc |
|---|---|
| InChI | InChI=1S/C25H31N5O6/c1-4-35-19(31)13-12-18(24(34)36-5-2)28-22(32)16-9-6-15(7-10-16)8-11-17-14-27-21-20(17)23(33)29-25(26)30(21)3/h6-7,9-10,14,18,27H,4-5,8,11-13H2,1-3H3,(H,28,32)(H2,26,29,33)/t18-/m0/s1 |
| InChIKey | JEPWFNMAGSSHNJ-SFHVURJKSA-N |
| Mol Weight | 497.55 g/mol |
| Molecular Formula | C25H31N5O6 |
| Exact Mass | 497.227434 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 86FrwpV5Qdx |
|---|---|
| Name | (2S)-2-[[4-[2-(2-Amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-pentanedioic-acid-diethylester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 497.227433732 u |
| Formula | C25H31N5O6 |
| InChI | InChI=1S/C25H31N5O6/c1-4-35-19(31)13-12-18(24(34)36-5-2)28-22(32)16-9-6-15(7-10-16)8-11-17-14-27-21-20(17)23(33)29-25(26)30(21)3/h6-7,9-10,14,18,27H,4-5,8,11-13H2,1-3H3,(H,28,32)(H2,26,29,33)/t18-/m0/s1 |
| InChIKey | JEPWFNMAGSSHNJ-SFHVURJKSA-N |
| Molecular Weight | 497.552 g/mol |
| SMILES | C1(=NC(C2=C(N1C)NC=C2CCC1=CC=C(C=C1)C(=O)N[C@@](CCC(=O)OCC)(C(=O)OCC)[H])=O)N |