![N(6)-Benzoyl-5'-o-(4,4'-dimethoxytrityl)-3'-o-(N,N-diisopropylamino)-[3-(N-tert.-butylcarboxamido)-1-propyloxy]-phosphinyl-2'-deoxyadenosine](/api/spectrum/7eiW6uEwBOs/structure.png?h=300&w=458 "N(6)-Benzoyl-5'-o-(4,4'-dimethoxytrityl)-3'-o-(N,N-diisopropylamino)-[3-(N-tert.-butylcarboxamido)-1-propyloxy]-phosphinyl-2'-deoxyadenosine")
| SpectraBase Compound ID | UL96SW9m7w |
|---|---|
| InChI | InChI=1S/C52H64N7O8P/c1-35(2)59(36(3)4)68(65-30-16-21-45(60)57-51(5,6)7)67-43-31-46(58-34-55-47-48(53-33-54-49(47)58)56-50(61)37-17-12-10-13-18-37)66-44(43)32-64-52(38-19-14-11-15-20-38,39-22-26-41(62-8)27-23-39)40-24-28-42(63-9)29-25-40/h10-15,17-20,22-29,33-36,43-44,46H,16,21,30-32H2,1-9H3,(H,57,60)(H,53,54,56,61)/t43-,44+,46+,68?/m1/s1 |
| InChIKey | HNGIKYZWVJZKSI-NVRAVXHQSA-N |
| Mol Weight | 946.1 g/mol |
| Molecular Formula | C52H64N7O8P |
| Exact Mass | 945.455399 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7eiW6uEwBOs |
|---|---|
| Name | N(6)-Benzoyl-5'-o-(4,4'-dimethoxytrityl)-3'-o-(N,N-diisopropylamino)-[3-(N-tert.-butylcarboxamido)-1-propyloxy]-phosphinyl-2'-deoxyadenosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 945.455399039 u |
| Formula | C52H64N7O8P |
| InChI | InChI=1S/C52H64N7O8P/c1-35(2)59(36(3)4)68(65-30-16-21-45(60)57-51(5,6)7)67-43-31-46(58-34-55-47-48(53-33-54-49(47)58)56-50(61)37-17-12-10-13-18-37)66-44(43)32-64-52(38-19-14-11-15-20-38,39-22-26-41(62-8)27-23-39)40-24-28-42(63-9)29-25-40/h10-15,17-20,22-29,33-36,43-44,46H,16,21,30-32H2,1-9H3,(H,57,60)(H,53,54,56,61)/t43-,44+,46+,68?/m1/s1 |
| InChIKey | HNGIKYZWVJZKSI-NVRAVXHQSA-N |
| Molecular Weight | 946.099 g/mol |
| SMILES | [C@]1(O[C@]([C@@](C1)(OP(N(C(C)C)C(C)C)OCCCC(=O)NC(C)(C)C)[H])(COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)[H])(N1C=NC2=C1N=CN=C2NC(=O)C1=CC=CC=C1)[H] |