| SpectraBase Compound ID | HRAUA6qhosu |
|---|---|
| InChI | InChI=1S/C41H46ClN4O7P/c1-4-51-54(49,43-27-31-20-22-35(23-21-31)45(3)25-24-42)53-36-26-38(46-28-30(2)39(47)44-40(46)48)52-37(36)29-50-41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,28,36-38H,4,24-27,29H2,1-3H3,(H,43,49)(H,44,47,48)/t36-,37+,38+,54?/m0/s1 |
| InChIKey | IANVCHSYMALMES-VPJZQFIISA-N |
| Mol Weight | 773.3 g/mol |
| Molecular Formula | C41H46ClN4O7P |
| Exact Mass | 772.279265 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KDLK7hr4NOP |
|---|---|
| Name | 5'-o-Tritylthymidine-3'-ethyl(para-N-methyl-N-(2-chloroethyl)aminobenzylamido)phosphate (diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 772.279264528 u |
| Formula | C41H46ClN4O7P |
| InChI | InChI=1S/C41H46ClN4O7P/c1-4-51-54(49,43-27-31-20-22-35(23-21-31)45(3)25-24-42)53-36-26-38(46-28-30(2)39(47)44-40(46)48)52-37(36)29-50-41(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-23,28,36-38H,4,24-27,29H2,1-3H3,(H,43,49)(H,44,47,48)/t36-,37+,38+,54?/m0/s1 |
| InChIKey | IANVCHSYMALMES-VPJZQFIISA-N |
| Molecular Weight | 773.267 g/mol |
| SMILES | N(P(O[C@@]1([C@](O[C@@](N2C(NC(C(=C2)C)=O)=O)(C1)[H])(COC(c1ccccc1)(c1ccccc1)c1ccccc1)[H])[H])(=O)OCC)Cc1ccc(cc1)N(C)CCCl |