![#(S,S)-9;(2S)-2-[[(2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-CARBOXYBUTANOYL]-AMINO]-PENTANEDIOIC](/api/spectrum/JXpBk70kSNr/structure.png?h=300&w=458 "#(S,S)-9;(2S)-2-[[(2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-CARBOXYBUTANOYL]-AMINO]-PENTANEDIOIC")
| SpectraBase Compound ID | BtfLOBLPZ5p |
|---|---|
| InChI | InChI=1S/C25H28N6O9/c26-25-30-20-19(23(38)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(36)28-15(7-9-17(32)33)22(37)29-16(24(39)40)8-10-18(34)35/h1-2,4-5,11,15-16H,3,6-10H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,30,31,38)/t15-,16-/m0/s1 |
| InChIKey | SCSYVKUGSLVCGD-HOTGVXAUSA-N |
| Mol Weight | 556.53 g/mol |
| Molecular Formula | C25H28N6O9 |
| Exact Mass | 556.191776 g/mol |
15N Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JXpBk70kSNr |
|---|---|
| Name | #(S,S)-9;(2S)-2-[[(2S)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-CARBOXYBUTANOYL]-AMINO]-PENTANEDIOIC |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C25H28N6O9 |
| InChI | InChI=1S/C25H28N6O9/c26-25-30-20-19(23(38)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(36)28-15(7-9-17(32)33)22(37)29-16(24(39)40)8-10-18(34)35/h1-2,4-5,11,15-16H,3,6-10H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H,39,40)(H4,26,27,30,31,38)/t15-,16-/m0/s1 |
| InChIKey | SCSYVKUGSLVCGD-HOTGVXAUSA-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 | UWPA3194 |