![2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-PENTANEDIOIC-ACID](/api/spectrum/B8moGiK2sCH/structure.png?h=300&w=458 "2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-PENTANEDIOIC-ACID")
| SpectraBase Compound ID | 4cniOevH4W6 |
|---|---|
| InChI | InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 |
| InChIKey | WBXPDJSOTKVWSJ-ZDUSSCGKSA-N |
| Mol Weight | 427.42 g/mol |
| Molecular Formula | C20H21N5O6 |
| Exact Mass | 427.149183 g/mol |
15N Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B8moGiK2sCH |
|---|---|
| Name | 2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-PENTANEDIOIC-ACID |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C20H21N5O6 |
| InChI | InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 |
| InChIKey | WBXPDJSOTKVWSJ-ZDUSSCGKSA-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 | UWPA3189 |