BDM
Summary
| Name: | BRODIMOPRIM-4,6-DICARBOXYLATE |
| Formula: | C20 H24 Br N4 O6 |
| Formal charge: | -1 |
| Formula weight: | 496.332 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-(3-{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy}propyl)pentanedioate |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxy-phenoxy]propyl]pentanedioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)C(CCC([O-])=O)CCCOc1c(Br)c(OC)cc(c1)Cc2c(nc(N)[nH+]c2)N |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[C@@H](CCC([O-])=O)C([O-])=O)c1Br |
| SMILES | CACTVS | 3.341 | COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[CH](CCC([O-])=O)C([O-])=O)c1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1Br)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1Br)OCCCC(CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N |
| InChI | InChI | 1.03 | InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | SZAVCZNFKJSWRN-LBPRGKRZSA-M |
