![#(S,R)-21;(2S)-2-[[(2R)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-(ETHOXYCARBONYL)-BUTANOYL]-AMINO]-P](/api/spectrum/1c7h0jVRASm/structure.png?h=300&w=458 "#(S,R)-21;(2S)-2-[[(2R)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-(ETHOXYCARBONYL)-BUTANOYL]-AMINO]-P")
| SpectraBase Compound ID | BS6GmSzCkb5 |
|---|---|
| InChI | InChI=1S/C31H40N6O9/c1-4-44-23(38)15-13-21(28(41)35-22(30(43)46-6-3)14-16-24(39)45-5-2)34-27(40)19-10-7-18(8-11-19)9-12-20-17-33-26-25(20)29(42)37-31(32)36-26/h7-8,10-11,17,21-22H,4-6,9,12-16H2,1-3H3,(H,34,40)(H,35,41)(H4,32,33,36,37,42)/t21-,22+/m1/s1 |
| InChIKey | GSVGFWRBBIDVHO-YADHBBJMSA-N |
| Mol Weight | 640.7 g/mol |
| Molecular Formula | C31H40N6O9 |
| Exact Mass | 640.285677 g/mol |
15N Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1c7h0jVRASm |
|---|---|
| Name | #(S,R)-21;(2S)-2-[[(2R)-2-[[4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO-[2,3-D]-PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]-AMINO]-4-(ETHOXYCARBONYL)-BUTANOYL]-AMINO]-P |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H40N6O9 |
| InChI | InChI=1S/C31H40N6O9/c1-4-44-23(38)15-13-21(28(41)35-22(30(43)46-6-3)14-16-24(39)45-5-2)34-27(40)19-10-7-18(8-11-19)9-12-20-17-33-26-25(20)29(42)37-31(32)36-26/h7-8,10-11,17,21-22H,4-6,9,12-16H2,1-3H3,(H,34,40)(H,35,41)(H4,32,33,36,37,42)/t21-,22+/m1/s1 |
| InChIKey | GSVGFWRBBIDVHO-YADHBBJMSA-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 | UWPA3202 |