![ADENOSINE-3',5'-CYCLIC-[S-(P)]-[4-[N,N-BIS-(CARBOXYMETHYL)-CARBAMOYL]-2-NITROPHENYL]-METHYL-PHOSPHONATE](/api/spectrum/IJD7UZyOF8w/structure.png?h=300&w=458 "ADENOSINE-3',5'-CYCLIC-[S-(P)]-[4-[N,N-BIS-(CARBOXYMETHYL)-CARBAMOYL]-2-NITROPHENYL]-METHYL-PHOSPHONATE")
| SpectraBase Compound ID | 5WAmnlqnRjc |
|---|---|
| InChI | InChI=1S/C22H22N7O13P/c23-19-16-20(25-8-24-19)28(9-26-16)22-17(34)18-13(41-22)7-40-43(38,42-18)39-6-11-2-1-10(3-12(11)29(36)37)21(35)27(4-14(30)31)5-15(32)33/h1-3,8-9,13,17-18,22,34H,4-7H2,(H,30,31)(H,32,33)(H2,23,24,25)/p-2/t13-,17-,18-,22-,43-/m0/s1 |
| InChIKey | SBYRCMXUKXPVAX-PHPUSKBHSA-L |
| Mol Weight | 621.41 g/mol |
| Molecular Formula | C22H20N7O13P |
| Exact Mass | 621.085671 g/mol |
31P Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IJD7UZyOF8w |
|---|---|
| Name | ADENOSINE-3',5'-CYCLIC-[S-(P)]-[4-[N,N-BIS-(CARBOXYMETHYL)-CARBAMOYL]-2-NITROPHENYL]-METHYL-PHOSPHONATE |
| Compound Number | 4A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C22H20N7O13P |
| InChI | InChI=1S/C22H22N7O13P/c23-19-16-20(25-8-24-19)28(9-26-16)22-17(34)18-13(41-22)7-40-43(38,42-18)39-6-11-2-1-10(3-12(11)29(36)37)21(35)27(4-14(30)31)5-15(32)33/h1-3,8-9,13,17-18,22,34H,4-7H2,(H,30,31)(H,32,33)(H2,23,24,25)/p-2/t13-,17-,18-,22-,43-/m0/s1 |
| InChIKey | SBYRCMXUKXPVAX-PHPUSKBHSA-L |
| Literature Reference Author | L.WANG,J.E.T.CORRIE,J.F.WOOTTON |
| Literature Reference Citation | J.ORG.CHEM.,67,3474(2002) |
| Literature Reference DOI | 10.1021/jo020040g |
| Solvent | D2O |
| Source File Reference | UWMS24804 |