KUN
Summary
| Name: | (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid |
| Synonyms: | TH9619 |
| Formula: | C17 H18 F N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 451.366 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1~{H}-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H18FN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,9H,1-2,4H2,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | ALGPVOJFIGPPPX-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N |
