![P(1)-[2-(4-NITROPHENYL)-ETHYL]-P(2)-(2'-DEOXY-3'-O-ACETYL-N(6)-BENZOYL-ADENOSIN-5'-YL)-METHYLENEBIS-(PHOSPHONATE)](/api/spectrum/KrxKRbp6im4/structure.png?h=300&w=458 "P(1)-[2-(4-NITROPHENYL)-ETHYL]-P(2)-(2'-DEOXY-3'-O-ACETYL-N(6)-BENZOYL-ADENOSIN-5'-YL)-METHYLENEBIS-(PHOSPHONATE)")
| SpectraBase Compound ID | 6TazW6bNOfp |
|---|---|
| InChI | InChI=1S/C28H30N6O12P2/c1-18(35)45-22-13-24(33-16-31-25-26(29-15-30-27(25)33)32-28(36)20-5-3-2-4-6-20)46-23(22)14-44-48(41,42)17-47(39,40)43-12-11-19-7-9-21(10-8-19)34(37)38/h2-10,15-16,22-24H,11-14,17H2,1H3,(H,39,40)(H,41,42)(H,29,30,32,36)/t22-,23+,24+/m0/s1 |
| InChIKey | ACYIESUCKJBLFF-RBZQAINGSA-N |
| Mol Weight | 704.53 g/mol |
| Molecular Formula | C28H30N6O12P2 |
| Exact Mass | 704.139694 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KrxKRbp6im4 |
|---|---|
| Name | P(1)-[2-(4-NITROPHENYL)-ETHYL]-P(2)-(2'-DEOXY-3'-O-ACETYL-N(6)-BENZOYL-ADENOSIN-5'-YL)-METHYLENEBIS-(PHOSPHONATE) |
| Compound Number | 13C |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C28H28N6O12P2 |
| InChI | InChI=1S/C28H30N6O12P2/c1-18(35)45-22-13-24(33-16-31-25-26(29-15-30-27(25)33)32-28(36)20-5-3-2-4-6-20)46-23(22)14-44-48(41,42)17-47(39,40)43-12-11-19-7-9-21(10-8-19)34(37)38/h2-10,15-16,22-24H,11-14,17H2,1H3,(H,39,40)(H,41,42)(H,29,30,32,36)/t22-,23+,24+/m0/s1 |
| InChIKey | ACYIESUCKJBLFF-RBZQAINGSA-N |
| Literature Reference Author | K.LESIAK,K.A.WATANABE,J.GEORGE,K.W.PANKIEWICZ |
| Literature Reference Citation | J.ORG.CHEM.,63,1906(1998) |
| Literature Reference DOI | 10.1021/jo971859a |
| Solvent | D2O |
| Source File Reference | UWSI28033 |