| SpectraBase Compound ID | EksIUxpa9J3 |
|---|---|
| InChI | InChI=1S/C44H49N6O6P/c1-30(2)50(31(3)4)57(53-6)56-37-26-39(49-29-47-40-41(45-28-46-42(40)49)48-43(51)32-16-10-7-11-17-32)55-38(37)27-54-44(33-18-12-8-13-19-33,34-20-14-9-15-21-34)35-22-24-36(52-5)25-23-35/h7-25,28-31,37-39H,26-27H2,1-6H3,(H,45,46,48,51)/t37-,38+,39+,57?/m0/s1 |
| InChIKey | PQSQFWNXWCCEFU-FYJGSNHZSA-N |
| Mol Weight | 788.9 g/mol |
| Molecular Formula | C44H49N6O6P |
| Exact Mass | 788.34512 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CKFeVv86IKH |
|---|---|
| Name | 5'-o-Monomethoxytrityl-3'-(N,N-diisopropylamido)methylphosphite-N6-benzoyl-2-deoxyriboadenosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 788.345120314 u |
| Formula | C44H49N6O6P |
| InChI | InChI=1S/C44H49N6O6P/c1-30(2)50(31(3)4)57(53-6)56-37-26-39(49-29-47-40-41(45-28-46-42(40)49)48-43(51)32-16-10-7-11-17-32)55-38(37)27-54-44(33-18-12-8-13-19-33,34-20-14-9-15-21-34)35-22-24-36(52-5)25-23-35/h7-25,28-31,37-39H,26-27H2,1-6H3,(H,45,46,48,51)/t37-,38+,39+,57?/m0/s1 |
| InChIKey | PQSQFWNXWCCEFU-FYJGSNHZSA-N |
| Molecular Weight | 788.886 g/mol |
| SMILES | N(c1c2c(N([C@]3(C[C@@]([C@](O3)(COC(c3ccccc3)(c3ccccc3)c3ccc(cc3)OC)[H])(OP(OC)N(C(C)C)C(C)C)[H])[H])C=N2)ncn1)C(c1ccccc1)=O |