![(2S)-2-[[4-[2-(2-(Dimethylamino)-methyleneamino-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-pentanedioic-acid](/api/spectrum/F8nIym5Kz4M/structure.png?h=300&w=458 "(2S)-2-[[4-[2-(2-(Dimethylamino)-methyleneamino-4-oxo-4,7-dihydro-1H-pyrrolo-[2,3-D]-pyrimidin-5-yl)-ethyl]-benzoyl]-amino]-pentanedioic-acid")
| SpectraBase Compound ID | 7fnbzGDtyZt |
|---|---|
| InChI | InChI=1S/C23H26N6O6/c1-29(2)12-25-23-27-19-18(21(33)28-23)15(11-24-19)8-5-13-3-6-14(7-4-13)20(32)26-16(22(34)35)9-10-17(30)31/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3,(H,26,32)(H,30,31)(H,34,35)(H2,24,27,28,33)/b25-12-/t16-/m0/s1 |
| InChIKey | WTQOMFBCQAJBJV-BNHLPYHESA-N |
| Mol Weight | 482.5 g/mol |
| Molecular Formula | C23H26N6O6 |
| Exact Mass | 482.191383 g/mol |
15N Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F8nIym5Kz4M |
|---|---|
| Name | (2S)-2-[[4-[2-(2-(DIMETHYLAMINO)-METHYLENEAMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-PENTANEDIOIC-ACID |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C23H26N6O6 |
| InChI | InChI=1S/C23H26N6O6/c1-29(2)12-25-23-27-19-18(21(33)28-23)15(11-24-19)8-5-13-3-6-14(7-4-13)20(32)26-16(22(34)35)9-10-17(30)31/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3,(H,26,32)(H,30,31)(H,34,35)(H2,24,27,28,33)/b25-12-/t16-/m0/s1 |
| InChIKey | WTQOMFBCQAJBJV-BNHLPYHESA-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 | UWPA3192 |