| SpectraBase Compound ID | I2GAhJRScDk |
|---|---|
| InChI | InChI=1S/C43H48N3O11P/c1-8-53-35-22-24-45(25-23-35)57-58(50,40(48)42(3,4)5)56-36-26-38(46-27-29(2)39(47)44-41(46)49)55-37(36)28-54-43(30-12-10-9-11-13-30,31-14-18-33(51-6)19-15-31)32-16-20-34(52-7)21-17-32/h9-25,27,36-38H,8,26,28H2,1-7H3/p+1/t36-,37+,38+,58?/m0/s1 |
| InChIKey | SUXNBUKOGMLRJG-MACIYHSTSA-O |
| Mol Weight | 814.8 g/mol |
| Molecular Formula | C43H49N3O11P |
| Exact Mass | 814.310471 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8uvh66SlEvZ |
|---|---|
| Name | 5'-Dimethoxytritylthymidine-3'-(4-ethoxypyridinio-N-oxy)(pivaloyl)phosphonate cation |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 814.310471397 u |
| Formula | C43H49N3O11P |
| InChI | InChI=1S/C43H48N3O11P/c1-8-53-35-22-24-45(25-23-35)57-58(50,40(48)42(3,4)5)56-36-26-38(46-27-29(2)39(47)44-41(46)49)55-37(36)28-54-43(30-12-10-9-11-13-30,31-14-18-33(51-6)19-15-31)32-16-20-34(52-7)21-17-32/h9-25,27,36-38H,8,26,28H2,1-7H3/p+1/t36-,37+,38+,58?/m0/s1 |
| InChIKey | SUXNBUKOGMLRJG-MACIYHSTSA-O |
| Molecular Weight | 814.849 g/mol |
| SMILES | N1C(C(=CN(C1=O)[C@@]1(O[C@@]([C@@](C1)([H])OP(O[n+]1ccc(cc1)OCC)(=O)C(=O)C(C)(C)C)(COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)[H])[H])C)=O |