![(2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-PENTANEDIOIC-ACID-5-ETHYLESTER](/api/spectrum/3FWuzF2Jod9/structure.png?h=300&w=458 "(2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-PENTANEDIOIC-ACID-5-ETHYLESTER")
| SpectraBase Compound ID | 1RMwujgIvtD |
|---|---|
| InChI | InChI=1S/C22H25N5O6/c1-2-33-16(28)10-9-15(21(31)32)25-19(29)13-6-3-12(4-7-13)5-8-14-11-24-18-17(14)20(30)27-22(23)26-18/h3-4,6-7,11,15H,2,5,8-10H2,1H3,(H,25,29)(H,31,32)(H4,23,24,26,27,30)/t15-/m0/s1 |
| InChIKey | VETWJTJHQPVRPL-HNNXBMFYSA-N |
| Mol Weight | 455.47 g/mol |
| Molecular Formula | C22H25N5O6 |
| Exact Mass | 455.180484 g/mol |
15N Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3FWuzF2Jod9 |
|---|---|
| Name | (2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-PENTANEDIOIC-ACID-5-ETHYLESTER |
| Compound Number | 20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C22H25N5O6 |
| InChI | InChI=1S/C22H25N5O6/c1-2-33-16(28)10-9-15(21(31)32)25-19(29)13-6-3-12(4-7-13)5-8-14-11-24-18-17(14)20(30)27-22(23)26-18/h3-4,6-7,11,15H,2,5,8-10H2,1H3,(H,25,29)(H,31,32)(H4,23,24,26,27,30)/t15-/m0/s1 |
| InChIKey | VETWJTJHQPVRPL-HNNXBMFYSA-N |
| Literature Reference Author | O.MICHALAK,M.M.GRUZA,A.WITKOWSKA,I.BUJAK,P.CMOCH |
| Literature Reference Citation | MOLECULES,20,10004(2015) |
| Literature Reference DOI | 10.3390/molecules200610004 |
| Solvent | DMSO-D6 |
| Source File Reference | UWPA3207 |