OY3
Summary
| Name: | (4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate |
| Formula: | C17 H18 Br N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 473.212 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate |
| OpenEye OEToolkits | 2.0.7 | (4~{Z})-4-[[3-(3-bromophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-ylidene]azaniumylmethylidene]-2-methyl-5-(phosphonooxymethyl)-1~{H}-pyridin-3-olate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(\Cc1cccc(Br)c1)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+ |
| InChIKey | InChI | 1.03 | QODYJTOPURJJAH-MTTBYZIPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([O-])\C(=C/[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C([O-])C(=C[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(/C(=C\[NH+]=C(/Cc2cccc(c2)Br)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=C[NH+]=C(Cc2cccc(c2)Br)C(=O)O)C(=CN1)COP(=O)(O)O)[O-] |
