U9K
Summary
| Name: | (1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide |
| Synonyms: | 4-[(1~{R},3~{S})-3-carboxy-1-[[4-fluoranyl-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxidanyl-4-oxidanylidene-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium |
| Formula: | C20 H30 F N4 O4 P |
| Formal charge: | 2 |
| Formula weight: | 440.449 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(1~{R},3~{S})-3-carboxy-1-[[4-fluoranyl-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxidanyl-4-oxidanylidene-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/p+2/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | ZBWZIBATIOSFOY-FQEVSTJZSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C@@](CCCC[NH3+])(C3)C(O)=O |
| SMILES | CACTVS | 3.385 | Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C](CCCC[NH3+])(C3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cncc1c2cc(ccc2C[N@@H+]3CCP(=O)([C@](C3)(CCCC[NH3+])C(=O)O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cncc1c2cc(ccc2C[NH+]3CCP(=O)(C(C3)(CCCC[NH3+])C(=O)O)O)F |
