![(1S,5R,6S)-6-[2-Cyanoethoxy-(diisopropylamino)-phosphinoxy]-5-(4,4'-dimethoxytrityloxymethyl)-1-(uracil-1-yl)-3,8-dioxabicyclo-[3.2.1]-octane](/api/spectrum/KVeWN2W2TH9/structure.png?h=300&w=458 "(1S,5R,6S)-6-[2-Cyanoethoxy-(diisopropylamino)-phosphinoxy]-5-(4,4'-dimethoxytrityloxymethyl)-1-(uracil-1-yl)-3,8-dioxabicyclo-[3.2.1]-octane")
| SpectraBase Compound ID | BavKumSQeIH |
|---|---|
| InChI | InChI=1S/C41H49N4O9P/c1-29(2)45(30(3)4)55(52-24-10-22-42)53-36-25-40(44-23-21-37(46)43-38(44)47)28-50-26-39(36,54-40)27-51-41(31-11-8-7-9-12-31,32-13-17-34(48-5)18-14-32)33-15-19-35(49-6)20-16-33/h7-9,11-21,23,29-30,36H,10,24-28H2,1-6H3,(H,43,46,47)/t36-,39+,40-,55?/m1/s1 |
| InChIKey | BRHMFQVEYHWXLI-WNEXYZDHSA-N |
| Mol Weight | 772.8 g/mol |
| Molecular Formula | C41H49N4O9P |
| Exact Mass | 772.323716 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KVeWN2W2TH9 |
|---|---|
| Name | (1S,5R,6S)-6-[2-Cyanoethoxy-(diisopropylamino)-phosphinoxy]-5-(4,4'-dimethoxytrityloxymethyl)-1-(uracil-1-yl)-3,8-dioxabicyclo-[3.2.1]-octane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 772.323716163 u |
| Formula | C41H49N4O9P |
| InChI | InChI=1S/C41H49N4O9P/c1-29(2)45(30(3)4)55(52-24-10-22-42)53-36-25-40(44-23-21-37(46)43-38(44)47)28-50-26-39(36,54-40)27-51-41(31-11-8-7-9-12-31,32-13-17-34(48-5)18-14-32)33-15-19-35(49-6)20-16-33/h7-9,11-21,23,29-30,36H,10,24-28H2,1-6H3,(H,43,46,47)/t36-,39+,40-,55?/m1/s1 |
| InChIKey | BRHMFQVEYHWXLI-WNEXYZDHSA-N |
| Molecular Weight | 772.836 g/mol |
| SMILES | [C@]12(O[C@](COC2)([C@@](C1)(OP(OCCC#N)N(C(C)C)C(C)C)[H])COC(C1=CC=C(C=C1)OC)(C1=CC=C(C=C1)OC)C1=CC=CC=C1)N1C(=O)NC(=O)C=C1 |