![P(1)-[2-(4-NITROPHENYL)-ETHYL]-P(2)-(2'-DEOXY-3'-O-ACETYL-N(4)-BENZOYLCYTIDIN-5'-YL)-METHYLENEBIS-(PHOSPHONATE)](/api/spectrum/IxThjFrTnVo/structure.png?h=300&w=458 "P(1)-[2-(4-NITROPHENYL)-ETHYL]-P(2)-(2'-DEOXY-3'-O-ACETYL-N(4)-BENZOYLCYTIDIN-5'-YL)-METHYLENEBIS-(PHOSPHONATE)")
| SpectraBase Compound ID | 1TIBZx03veW |
|---|---|
| InChI | InChI=1S/C27H30N4O13P2/c1-18(32)43-22-15-25(30-13-11-24(29-27(30)34)28-26(33)20-5-3-2-4-6-20)44-23(22)16-42-46(39,40)17-45(37,38)41-14-12-19-7-9-21(10-8-19)31(35)36/h2-11,13,22-23,25H,12,14-17H2,1H3,(H,37,38)(H,39,40)(H,28,29,33,34)/t22-,23+,25+/m0/s1 |
| InChIKey | YWAILUYNWXKVJM-JBRSBNLGSA-N |
| Mol Weight | 680.5 g/mol |
| Molecular Formula | C27H30N4O13P2 |
| Exact Mass | 680.128461 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IxThjFrTnVo |
|---|---|
| Name | P(1)-[2-(4-NITROPHENYL)-ETHYL]-P(2)-(2'-DEOXY-3'-O-ACETYL-N(4)-BENZOYLCYTIDIN-5'-YL)-METHYLENEBIS-(PHOSPHONATE) |
| Compound Number | 13B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H28N4O13P2 |
| InChI | InChI=1S/C27H30N4O13P2/c1-18(32)43-22-15-25(30-13-11-24(29-27(30)34)28-26(33)20-5-3-2-4-6-20)44-23(22)16-42-46(39,40)17-45(37,38)41-14-12-19-7-9-21(10-8-19)31(35)36/h2-11,13,22-23,25H,12,14-17H2,1H3,(H,37,38)(H,39,40)(H,28,29,33,34)/t22-,23+,25+/m0/s1 |
| InChIKey | YWAILUYNWXKVJM-JBRSBNLGSA-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 | UWSI28032 |