| SpectraBase Compound ID | 6XAq2jNzPAr |
|---|---|
| InChI | InChI=1S/C41H43N4O13P.C6H13N/c1-25-21-44(39(49)42-37(25)47)35-19-31(55-27(3)46)34(57-35)24-54-59(51,52)58-32-20-36(45-22-26(2)38(48)43-40(45)50)56-33(32)23-53-41(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;7-6-4-2-1-3-5-6/h4-18,21-22,31-36H,19-20,23-24H2,1-3H3,(H,51,52)(H,42,47,49)(H,43,48,50);6H,1-5,7H2/t31-,32-,33+,34+,35+,36+;/m0./s1 |
| InChIKey | YLYQCMQQWFURQG-YYQDQYMZSA-N |
| Mol Weight | 930.0 g/mol |
| Molecular Formula | C47H56N5O13P |
| Exact Mass | 929.361224 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CgOXGrZAR67 |
|---|---|
| Name | 3'-o-Acetyl-5'-(5'-o-trityldeoxythymid-3'-yloxyphosphoryl)deoxythymidine, cyclohexylammonium salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 929.361223868 u |
| Formula | C47H56N5O13P |
| InChI | InChI=1S/C41H43N4O13P.C6H13N/c1-25-21-44(39(49)42-37(25)47)35-19-31(55-27(3)46)34(57-35)24-54-59(51,52)58-32-20-36(45-22-26(2)38(48)43-40(45)50)56-33(32)23-53-41(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;7-6-4-2-1-3-5-6/h4-18,21-22,31-36H,19-20,23-24H2,1-3H3,(H,51,52)(H,42,47,49)(H,43,48,50);6H,1-5,7H2/t31-,32-,33+,34+,35+,36+;/m0./s1 |
| InChIKey | YLYQCMQQWFURQG-YYQDQYMZSA-N |
| Molecular Weight | 929.961 g/mol |
| SMILES | C1(CCCCC1)[NH3+].N1C(C(=CN([C@]2(C[C@](OP(OC[C@]3(O[C@@](N4C(NC(C(=C4)C)=O)=O)(C[C@@]3(OC(C)=O)[H])[H])[H])([O-])=O)([C@](O2)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[H])[H])[H])C1=O)C)=O |