![p(1)-[2-(4-Nitrophenyl)-ethyl]-p(2)-(2'-deoxy-3'-o-acetyl-N(2)-isobutyryl-guanosin-5'-yl)-methylenebis-(phosphonate)](/api/spectrum/7YAfD1i94JV/structure.png?h=300&w=458 "p(1)-[2-(4-Nitrophenyl)-ethyl]-p(2)-(2'-deoxy-3'-o-acetyl-N(2)-isobutyryl-guanosin-5'-yl)-methylenebis-(phosphonate)")
| SpectraBase Compound ID | D4AFdKzgmPg |
|---|---|
| InChI | InChI=1S/C25H34N6O12P2/c1-15(32)42-18-11-20(30-13-26-21-22(30)27-24(28-23(21)33)29-25(2,3)4)43-19(18)12-41-45(38,39)14-44(36,37)40-10-9-16-5-7-17(8-6-16)31(34)35/h5-8,13,18-20H,9-12,14H2,1-4H3,(H,36,37)(H,38,39)(H2,27,28,29,33)/t18-,19+,20+/m0/s1 |
| InChIKey | XHJFATIULCWKNI-XUVXKRRUSA-N |
| Mol Weight | 672.5 g/mol |
| Molecular Formula | C25H34N6O12P2 |
| Exact Mass | 672.170995 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7YAfD1i94JV |
|---|---|
| Name | p(1)-[2-(4-Nitrophenyl)-ethyl]-p(2)-(2'-deoxy-3'-o-acetyl-N(2)-isobutyryl-guanosin-5'-yl)-methylenebis-(phosphonate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 672.170994543 u |
| Formula | C25H34N6O12P2 |
| InChI | InChI=1S/C25H34N6O12P2/c1-15(32)42-18-11-20(30-13-26-21-22(30)27-24(28-23(21)33)29-25(2,3)4)43-19(18)12-41-45(38,39)14-44(36,37)40-10-9-16-5-7-17(8-6-16)31(34)35/h5-8,13,18-20H,9-12,14H2,1-4H3,(H,36,37)(H,38,39)(H2,27,28,29,33)/t18-,19+,20+/m0/s1 |
| InChIKey | XHJFATIULCWKNI-XUVXKRRUSA-N |
| Molecular Weight | 672.525 g/mol |
| Nominal Mass | 672 u |
| SMILES | C=1N(C=2N=C(NC(C2N1)=O)NC(C)(C)C)[C@]1(C[C@@]([C@](O1)(COP(=O)(O)CP(=O)(O)OCCC1=CC=C(N(=O)=O)C=C1)[H])(OC(=O)C)[H])[H] |