| SpectraBase Compound ID | 42JfBtyF0tm |
|---|---|
| InChI | InChI=1S/C57H52N5O15P/c1-69-41-27-23-39(24-28-41)57(38-21-13-6-14-22-38,40-25-29-42(70-2)30-26-40)71-31-43-46(63)48(53(73-43)62-34-60-45-50(58-33-59-51(45)62)61-52(64)35-15-7-3-8-16-35)77-56-49(76-55(66)37-19-11-5-12-20-37)47(44(74-56)32-72-78(67)68)75-54(65)36-17-9-4-10-18-36/h3-30,33-34,43-44,46-49,53,56,63,78H,31-32H2,1-2H3,(H,67,68)(H,58,59,61,64)/t43-,44-,46-,47-,48-,49-,53-,56+/m1/s1 |
| InChIKey | LZRMVNCTLIQNNF-BBVCDIGWSA-N |
| Mol Weight | 1078.0 g/mol |
| Molecular Formula | C57H52N5O15P |
| Exact Mass | 1077.319753 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BIVwaJwcVo4 |
|---|---|
| Name | 6-N-Benzoyl-5'-o-(4,4'-dimethoxytrityl)-2'-o-(5''-H-phosphonate-2'',3''-di-o-benzoyl-beta-D-ribofuranosyl)-adenosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1077.319752977 u |
| Formula | C57H52N5O15P |
| InChI | InChI=1S/C57H52N5O15P/c1-69-41-27-23-39(24-28-41)57(38-21-13-6-14-22-38,40-25-29-42(70-2)30-26-40)71-31-43-46(63)48(53(73-43)62-34-60-45-50(58-33-59-51(45)62)61-52(64)35-15-7-3-8-16-35)77-56-49(76-55(66)37-19-11-5-12-20-37)47(44(74-56)32-72-78(67)68)75-54(65)36-17-9-4-10-18-36/h3-30,33-34,43-44,46-49,53,56,63,78H,31-32H2,1-2H3,(H,67,68)(H,58,59,61,64)/t43-,44-,46-,47-,48-,49-,53-,56+/m1/s1 |
| InChIKey | LZRMVNCTLIQNNF-BBVCDIGWSA-N |
| Molecular Weight | 1078.037 g/mol |
| Nominal Mass | 1077 u |
| SMILES | [C@@]1(O)([C@]([C@@](O[C@@]1(COC(C1=CC=C(OC)C=C1)(C1=CC=C(C=C1)OC)C1=CC=CC=C1)[H])(N1C=2N=CN=C(C2N=C1)NC(=O)C1=CC=CC=C1)[H])(O[C@]1([C@@]([C@@]([C@](O1)(COP(=O)O)[H])(OC(=O)C1=CC=CC=C1)[H])(OC(=O)C1=CC=CC=C1)[H])[H])[H])[H] |