![#13D;O6-Cyanoethyl-N2-isobutyryl-5'-o-[bis-(4-methoxyphenyl)-phenylmethyl]-3'-o-[(2S,5S)-3-methyl-5-phenyl-1,3,2-oxazaphospholidin-2-yl]-2'-deoxyguanosine](/api/spectrum/3TexSylCRtE/structure.png?h=300&w=458 "#13D;O6-Cyanoethyl-N2-isobutyryl-5'-o-[bis-(4-methoxyphenyl)-phenylmethyl]-3'-o-[(2S,5S)-3-methyl-5-phenyl-1,3,2-oxazaphospholidin-2-yl]-2'-deoxyguanosine")
| SpectraBase Compound ID | 3s9jZdYZPZl |
|---|---|
| InChI | InChI=1S/C47H52N7O8P/c1-30(2)44(55)51-46-50-43-42(45(52-46)59-31(3)26-48)49-29-54(43)41-25-38(61-63-53(4)27-39(62-63)32-13-9-7-10-14-32)40(60-41)28-58-47(33-15-11-8-12-16-33,34-17-21-36(56-5)22-18-34)35-19-23-37(57-6)24-20-35/h7-24,29-31,38-41,45H,25,27-28H2,1-6H3,(H2,50,51,52,55)/t31?,38-,39+,40+,41+,45?,63?/m1/s1 |
| InChIKey | GBBFDWHDSRLUGH-NGKVTXGESA-N |
| Mol Weight | 873.9 g/mol |
| Molecular Formula | C47H52N7O8P |
| Exact Mass | 873.361499 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3TexSylCRtE |
|---|---|
| Name | #13D;O6-Cyanoethyl-N2-isobutyryl-5'-o-[bis-(4-methoxyphenyl)-phenylmethyl]-3'-o-[(2S,5S)-3-methyl-5-phenyl-1,3,2-oxazaphospholidin-2-yl]-2'-deoxyguanosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 873.361498652 u |
| Formula | C47H52N7O8P |
| InChI | InChI=1S/C47H52N7O8P/c1-30(2)44(55)51-46-50-43-42(45(52-46)59-31(3)26-48)49-29-54(43)41-25-38(61-63-53(4)27-39(62-63)32-13-9-7-10-14-32)40(60-41)28-58-47(33-15-11-8-12-16-33,34-17-21-36(56-5)22-18-34)35-19-23-37(57-6)24-20-35/h7-24,29-31,38-41,45H,25,27-28H2,1-6H3,(H2,50,51,52,55)/t31?,38-,39+,40+,41+,45?,63?/m1/s1 |
| InChIKey | GBBFDWHDSRLUGH-NGKVTXGESA-N |
| Molecular Weight | 873.948 g/mol |
| SMILES | C1(NC(=O)C(C)C)=NC2=C(C(OC(C)C#N)N1)N=CN2[C@@]1(C[C@]([C@@](O1)(COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)[H])(OP1N(C[C@](O1)(C1=CC=CC=C1)[H])C)[H])[H] |