| SpectraBase Compound ID | Kz5bjaRPTDx |
|---|---|
| InChI | InChI=1S/C33H36N5O14P/c1-16(2)27(41)36-33-35-26-21(28(42)37-33)34-15-38(26)29-24(22(40)19(13-39)48-29)52-32-25(51-31(44)18-11-7-4-8-12-18)23(20(49-32)14-47-53(45)46)50-30(43)17-9-5-3-6-10-17/h3-12,15-16,19-20,22-25,29,32,39-40,53H,13-14H2,1-2H3,(H,45,46)(H2,35,36,37,41,42)/t19-,20-,22-,23-,24-,25-,29-,32+/m1/s1 |
| InChIKey | WWCKPDJPANSGHP-WCKFOWTCSA-N |
| Mol Weight | 757.6 g/mol |
| Molecular Formula | C33H36N5O14P |
| Exact Mass | 757.199638 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3HAlFGvbQRh |
|---|---|
| Name | 2-N-Isobutyryl-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 | 757.199637843 u |
| Formula | C33H36N5O14P |
| InChI | InChI=1S/C33H36N5O14P/c1-16(2)27(41)36-33-35-26-21(28(42)37-33)34-15-38(26)29-24(22(40)19(13-39)48-29)52-32-25(51-31(44)18-11-7-4-8-12-18)23(20(49-32)14-47-53(45)46)50-30(43)17-9-5-3-6-10-17/h3-12,15-16,19-20,22-25,29,32,39-40,53H,13-14H2,1-2H3,(H,45,46)(H2,35,36,37,41,42)/t19-,20-,22-,23-,24-,25-,29-,32+/m1/s1 |
| InChIKey | WWCKPDJPANSGHP-WCKFOWTCSA-N |
| Molecular Weight | 757.646 g/mol |
| Nominal Mass | 757 u |
| SMILES | [C@@]1(O)([C@]([C@@](O[C@@]1(CO)[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] |