72W
Summary
| Name: | ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide |
| Formula: | C27 H26 F N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 535.524 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H26FN5O6/c1-2-18-21-25(31-12-30-18)33(13-32-21)27-24(37)23(36)20(39-27)4-3-9-29-26(38)17-10-15(11-19(34)22(17)35)14-5-7-16(28)8-6-14/h3-8,10-13,20,23-24,27,34-37H,2,9H2,1H3,(H,29,38)/b4-3+/t20-,23-,24-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | XTRPLJQALBTCJE-ZYNJZHFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CCc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CCc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CCc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O |
