| SpectraBase Compound ID | EVnC0UxY2MK |
|---|---|
| InChI | InChI=1S/C54H54N5O16P/c1-31(2)47(61)57-53-56-46-41(48(62)58-53)55-30-59(46)49-44(75-52-45(74-51(64)33-16-10-6-11-17-33)43(40(72-52)29-70-76(65)66)73-50(63)32-14-8-5-9-15-32)42(60)39(71-49)28-69-54(34-18-12-7-13-19-34,35-20-24-37(67-3)25-21-35)36-22-26-38(68-4)27-23-36/h5-27,30-31,39-40,42-45,49,52,60,76H,28-29H2,1-4H3,(H,65,66)(H2,56,57,58,61,62)/t39-,40-,42-,43-,44-,45-,49-,52+/m1/s1 |
| InChIKey | WAXYDASOSSLNAX-GUPIUVDYSA-N |
| Mol Weight | 1060.0 g/mol |
| Molecular Formula | C54H54N5O16P |
| Exact Mass | 1059.330318 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7l9dl3SBNsj |
|---|---|
| Name | 2-N-Isobutyryl-5'-o-(4,4'-dimethoxytrityl)-2'-o-(5''-H-phosphonate-2'',3''-di-o-benzoyl-beta-D-ribofuranosyl)-guanosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1059.330317661 u |
| Formula | C54H54N5O16P |
| InChI | InChI=1S/C54H54N5O16P/c1-31(2)47(61)57-53-56-46-41(48(62)58-53)55-30-59(46)49-44(75-52-45(74-51(64)33-16-10-6-11-17-33)43(40(72-52)29-70-76(65)66)73-50(63)32-14-8-5-9-15-32)42(60)39(71-49)28-69-54(34-18-12-7-13-19-34,35-20-24-37(67-3)25-21-35)36-22-26-38(68-4)27-23-36/h5-27,30-31,39-40,42-45,49,52,60,76H,28-29H2,1-4H3,(H,65,66)(H2,56,57,58,61,62)/t39-,40-,42-,43-,44-,45-,49-,52+/m1/s1 |
| InChIKey | WAXYDASOSSLNAX-GUPIUVDYSA-N |
| Molecular Weight | 1060.019 g/mol |
| Nominal Mass | 1059 u |
| SMILES | [C@@]1(O)([C@]([C@@](O[C@@]1(COC(C1=CC=C(C=C1)OC)(C1=CC=C(C=C1)OC)C1=CC=CC=C1)[H])(N1C=2N=C(NC(=O)C(C)C)NC(C2N=C1)=O)[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] |