| SpectraBase Compound ID | 6QRgyL7psUh |
|---|---|
| InChI | InChI=1S/C36H34N5O13P/c42-16-23-26(43)28(33(50-23)41-19-39-25-30(37-18-38-31(25)41)40-32(44)20-10-4-1-5-11-20)54-36-29(53-35(46)22-14-8-3-9-15-22)27(24(51-36)17-49-55(47)48)52-34(45)21-12-6-2-7-13-21/h1-15,18-19,23-24,26-29,33,36,42-43,55H,16-17H2,(H,47,48)(H,37,38,40,44)/t23-,24-,26-,27-,28-,29-,33-,36+/m1/s1 |
| InChIKey | YLQNEKFIFLWNNV-GGZLLHGVSA-N |
| Mol Weight | 775.7 g/mol |
| Molecular Formula | C36H34N5O13P |
| Exact Mass | 775.189073 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LcUpRuGFNQS |
|---|---|
| Name | 6-N-Benzoyl-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 | 775.189073160 u |
| Formula | C36H34N5O13P |
| InChI | InChI=1S/C36H34N5O13P/c42-16-23-26(43)28(33(50-23)41-19-39-25-30(37-18-38-31(25)41)40-32(44)20-10-4-1-5-11-20)54-36-29(53-35(46)22-14-8-3-9-15-22)27(24(51-36)17-49-55(47)48)52-34(45)21-12-6-2-7-13-21/h1-15,18-19,23-24,26-29,33,36,42-43,55H,16-17H2,(H,47,48)(H,37,38,40,44)/t23-,24-,26-,27-,28-,29-,33-,36+/m1/s1 |
| InChIKey | YLQNEKFIFLWNNV-GGZLLHGVSA-N |
| Molecular Weight | 775.664 g/mol |
| Nominal Mass | 775 u |
| SMILES | [C@@]1(O)([C@]([C@@](O[C@@]1(CO)[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] |