![#7A;(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-DISODIU](/api/spectrum/IZL65R9a4Qe/structure.png?h=300&w=458 "#7A;(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-DISODIU")
| SpectraBase Compound ID | GMVOoolgEjq |
|---|---|
| InChI | InChI=1S/C23H26N6O6.2Na/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);;/q;2*+1/p-2/b25-12-;;/t16-;;/m0../s1 |
| InChIKey | UHMFLUFQXDWKIK-NPEBSPIUSA-L |
| Mol Weight | 526.46053856 g/mol |
| Molecular Formula | C23H24N6Na2O6 |
| Exact Mass | 526.155271 g/mol |
15N Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IZL65R9a4Qe |
|---|---|
| Name | #7A;(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-DISODIU |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C23H24N6Na2O6 |
| InChI | InChI=1S/C23H26N6O6.2Na/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);;/q;2*+1/p-2/b25-12-;;/t16-;;/m0../s1 |
| InChIKey | UHMFLUFQXDWKIK-NPEBSPIUSA-L |
| 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 | D2O |
| Source File Reference | UWPA3204 |