JI9
Summary
| Name: | [4-[(2~{S})-3-[(4-fluoranyl-3-methyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate |
| Formula: | C25 H25 F2 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 518.446 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-[(2~{S})-3-[(4-fluoranyl-3-methyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H25F2N2O6P/c1-16-12-19(6-11-22(16)27)15-28-25(31)23(29-24(30)14-18-2-7-20(26)8-3-18)13-17-4-9-21(10-5-17)35-36(32,33)34/h2-12,23H,13-15H2,1H3,(H,28,31)(H,29,30)(H2,32,33,34)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | WXCVBJACCVIYCK-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F |
| SMILES | CACTVS | 3.385 | Cc1cc(CNC(=O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
