![Adenosine-3',5'-cyclic-[S-(p)]-[4-[N,N-bis-(carboxymethyl)-carbamoyl]-2-nitrophenyl]-methyl-phosphonate](/api/spectrum/IZZVPKDE0Ro/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 |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IZZVPKDE0Ro |
|---|---|
| Name | Adenosine-3',5'-cyclic-[S-(p)]-[4-[N,N-bis-(carboxymethyl)-carbamoyl]-2-nitrophenyl]-methyl-phosphonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 621.085670717 u |
| 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 |
| Molecular Weight | 621.412 g/mol |
| SMILES | C(N(CC(=O)[O-])C(=O)C1=CC(N(=O)=O)=C(C=C1)CO[P@]1(=O)O[C@]2([C@](CO1)(O[C@@]([C@]2(O)[H])(N1C=NC2=C(N)N=CN=C12)[H])[H])[H])C(=O)[O-] |