| SpectraBase Compound ID | JBzZ5EL4539 |
|---|---|
| InChI | InChI=1S/C38H38N3O9PS/c1-46-30-18-14-28(15-19-30)38(27-12-8-5-9-13-27,29-16-20-31(47-2)21-17-29)48-25-33-32(50-51(44,45)52-3)24-35(49-33)41-23-22-34(40-37(41)43)39-36(42)26-10-6-4-7-11-26/h4-23,32-33,35H,24-25H2,1-3H3,(H,44,45)(H,39,40,42,43)/p-1/t32-,33+,35+/m0/s1 |
| InChIKey | VVXFGWAPJGZTMH-VUHKNJSWSA-M |
| Mol Weight | 742.8 g/mol |
| Molecular Formula | C38H37N3O9PS |
| Exact Mass | 742.198813 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G6J0OmXYwid |
|---|---|
| Name | 5'-o-Dimethoxytrityl-3'-o-methylthiophosphoryl-2'-deoxy-N4-benzoylcytidine, anion |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 742.198812946 u |
| Formula | C38H37N3O9PS |
| InChI | InChI=1S/C38H38N3O9PS/c1-46-30-18-14-28(15-19-30)38(27-12-8-5-9-13-27,29-16-20-31(47-2)21-17-29)48-25-33-32(50-51(44,45)52-3)24-35(49-33)41-23-22-34(40-37(41)43)39-36(42)26-10-6-4-7-11-26/h4-23,32-33,35H,24-25H2,1-3H3,(H,44,45)(H,39,40,42,43)/p-1/t32-,33+,35+/m0/s1 |
| InChIKey | VVXFGWAPJGZTMH-VUHKNJSWSA-M |
| Molecular Weight | 742.760 g/mol |
| SMILES | N(C1=NC(N([C@@]2(O[C@@]([C@@](C2)([H])OP(SC)(=O)[O-])(COC(c2ccc(cc2)OC)(c2ccccc2)c2ccc(cc2)OC)[H])[H])C=C1)=O)C(c1ccccc1)=O |