| SpectraBase Compound ID | LBp46A1BVVF |
|---|---|
| InChI | InChI=1S/C59H59N6O15P/c1-38(66)20-29-54(67)79-46-34-52(64-32-30-50(62-57(64)70)60-55(68)39-14-8-5-9-15-39)78-49(46)37-76-81(74-4)80-47-35-53(65-33-31-51(63-58(65)71)61-56(69)40-16-10-6-11-17-40)77-48(47)36-75-59(41-18-12-7-13-19-41,42-21-25-44(72-2)26-22-42)43-23-27-45(73-3)28-24-43/h5-19,21-28,30-33,46-49,52-53H,20,29,34-37H2,1-4H3,(H,60,62,68,70)(H,61,63,69,71)/t46-,47-,48+,49+,52+,53+,81?/m0/s1 |
| InChIKey | LBQVWTYZADMYIJ-WOZCLMQHSA-N |
| Mol Weight | 1123.1 g/mol |
| Molecular Formula | C59H59N6O15P |
| Exact Mass | 1122.377602 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1VSNBMg9IoG |
|---|---|
| Name | 3'-o-Levulinoyl-5'-o-(5'-dimethoxytrityl-N-benzoyldeoxycytidin-3'-yloxy(methoxy)phosphino)-N-benzoyldeoxycytidine (isomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1122.377602207 u |
| Formula | C59H59N6O15P |
| InChI | InChI=1S/C59H59N6O15P/c1-38(66)20-29-54(67)79-46-34-52(64-32-30-50(62-57(64)70)60-55(68)39-14-8-5-9-15-39)78-49(46)37-76-81(74-4)80-47-35-53(65-33-31-51(63-58(65)71)61-56(69)40-16-10-6-11-17-40)77-48(47)36-75-59(41-18-12-7-13-19-41,42-21-25-44(72-2)26-22-42)43-23-27-45(73-3)28-24-43/h5-19,21-28,30-33,46-49,52-53H,20,29,34-37H2,1-4H3,(H,60,62,68,70)(H,61,63,69,71)/t46-,47-,48+,49+,52+,53+,81?/m0/s1 |
| InChIKey | LBQVWTYZADMYIJ-WOZCLMQHSA-N |
| Molecular Weight | 1123.122 g/mol |
| SMILES | N(C=1C=CN([C@@]2(O[C@@]([C@@](OP(OC[C@]3(O[C@@](N4C(N=C(C=C4)NC(c4ccccc4)=O)=O)(C[C@@]3(OC(CCC(=O)C)=O)[H])[H])[H])OC)(C2)[H])(COC(c2ccc(cc2)OC)(c2ccc(cc2)OC)c2ccccc2)[H])[H])C(N1)=O)C(c1ccccc1)=O |