| SpectraBase Compound ID | 4vi01hgV9wj |
|---|---|
| InChI | InChI=1S/C30H43N5O16P2/c1-16-12-34(29(40)31-27(16)38)25-10-21(47-18(3)36)23(49-25)14-45-52(42,33-20-8-6-5-7-9-20)51-53(43,44)46-15-24-22(48-19(4)37)11-26(50-24)35-13-17(2)28(39)32-30(35)41/h12-13,20-26H,5-11,14-15H2,1-4H3,(H,33,42)(H,43,44)(H,31,38,40)(H,32,39,41)/t21-,22-,23+,24+,25+,26+,52?/m0/s1 |
| InChIKey | HTJRBKHVZHWQOK-NWXIJLQZSA-N |
| Mol Weight | 791.6 g/mol |
| Molecular Formula | C30H43N5O16P2 |
| Exact Mass | 791.218004 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HzkTdfGP9uG |
|---|---|
| Name | p-Cyclohexylamido-p,p'-bis(3'-o-acetyldeoxythymidin-5'-yl)pyrophosphate (diastereomer 2) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 791.218004305 u |
| Formula | C30H43N5O16P2 |
| InChI | InChI=1S/C30H43N5O16P2/c1-16-12-34(29(40)31-27(16)38)25-10-21(47-18(3)36)23(49-25)14-45-52(42,33-20-8-6-5-7-9-20)51-53(43,44)46-15-24-22(48-19(4)37)11-26(50-24)35-13-17(2)28(39)32-30(35)41/h12-13,20-26H,5-11,14-15H2,1-4H3,(H,33,42)(H,43,44)(H,31,38,40)(H,32,39,41)/t21-,22-,23+,24+,25+,26+,52?/m0/s1 |
| InChIKey | HTJRBKHVZHWQOK-NWXIJLQZSA-N |
| Molecular Weight | 791.641 g/mol |
| SMILES | N(P(OP(OC[C@]1(O[C@@](N2C(NC(C(=C2)C)=O)=O)(C[C@@]1(OC(C)=O)[H])[H])[H])(=O)O)(=O)OC[C@@]1([C@](C[C@@](O1)(N1C=C(C)C(NC1=O)=O)[H])(OC(C)=O)[H])[H])C1CCCCC1 |