| SpectraBase Compound ID | 5AVJHGr25EB |
|---|---|
| InChI | InChI=1S/C63H65N4O14PSSe/c1-40-36-66(60(70)64-58(40)68)56-34-52(80-63(43-16-12-9-13-17-43,46-22-30-50(74-5)31-23-46)47-24-32-51(75-6)33-25-47)55(79-56)39-77-82(83,84-7)81-53-35-57(67-37-41(2)59(69)65-61(67)71)78-54(53)38-76-62(42-14-10-8-11-15-42,44-18-26-48(72-3)27-19-44)45-20-28-49(73-4)29-21-45/h8-33,36-37,52-57H,34-35,38-39H2,1-7H3,(H,64,68,70)(H,65,69,71)/t52-,53-,54+,55+,56+,57+,82?/m1/s1 |
| InChIKey | YVFOLFHNLXILCJ-QRYJDZCLSA-N |
| Mol Weight | 1244.2 g/mol |
| Molecular Formula | C63H65N4O14PSSe |
| Exact Mass | 1244.312083 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | cgVFsEn11d |
|---|---|
| Name | 3',5'-o,o-bis-(4,4'-Dimethoxytrityl)-dithymidylyl-3',5'-se-methyl-phosphorothioate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1244.312082947 u |
| Formula | C63H65N4O14PSSe |
| InChI | InChI=1S/C63H65N4O14PSSe/c1-40-36-66(60(70)64-58(40)68)56-34-52(80-63(43-16-12-9-13-17-43,46-22-30-50(74-5)31-23-46)47-24-32-51(75-6)33-25-47)55(79-56)39-77-82(83,84-7)81-53-35-57(67-37-41(2)59(69)65-61(67)71)78-54(53)38-76-62(42-14-10-8-11-15-42,44-18-26-48(72-3)27-19-44)45-20-28-49(73-4)29-21-45/h8-33,36-37,52-57H,34-35,38-39H2,1-7H3,(H,64,68,70)(H,65,69,71)/t52-,53-,54+,55+,56+,57+,82?/m1/s1 |
| InChIKey | YVFOLFHNLXILCJ-QRYJDZCLSA-N |
| Molecular Weight | 1244.233 g/mol |
| SMILES | [C@]1(O[C@]([C@@](C1)(OP(=S)([Se]C)OC[C@@]1(O[C@@](C[C@]1(OC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)[H])(N1C(=O)NC(=O)C(=C1)C)[H])[H])[H])(COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)[H])(N1C(=O)NC(=O)C(=C1)C)[H] |