JH9
Summary
| Name: | [4-[(2~{S})-3-[(4-fluoranyl-3-prop-2-enyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate |
| Formula: | C27 H27 F2 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 544.484 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-[(2~{S})-3-[(4-fluoranyl-3-prop-2-enyl-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/C27H27F2N2O6P/c1-2-3-21-14-20(8-13-24(21)29)17-30-27(33)25(31-26(32)16-19-4-9-22(28)10-5-19)15-18-6-11-23(12-7-18)37-38(34,35)36/h2,4-14,25H,1,3,15-17H2,(H,30,33)(H,31,32)(H2,34,35,36)/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | YZWKPURPDOLTHG-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc1 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)c(CC=C)c3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CCc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CCc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F |
