(Q27093763)

brodimoprim-4,6-dicarboxylate (English)

19 October 2016

chemical formula

C₂₀H₂₄BrN₄O₆⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCCC(CCC(=O)[O-])C(=O)[O-])Br

1 reference

brodimoprim-4,6-dicarboxylate (English)

19 October 2016

isomeric SMILES

COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Br

1 reference

brodimoprim-4,6-dicarboxylate (English)

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

19 October 2016

Identifiers

InChI

1 reference

brodimoprim-4,6-dicarboxylate (English)

SZAVCZNFKJSWRN-LBPRGKRZSA-M

19 October 2016

InChIKey

1 reference

brodimoprim-4,6-dicarboxylate (English)

19 October 2016

1 reference

(2S)-2-(3-{2-Bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy}propyl)pentanedioate (English)

19 October 2016

1 reference

brodimoprim-4,6-dicarboxylate (English)

19 October 2016

1 reference

1 reference

Brodimoprim-4,6-Dicarboxylate (English)

19 October 2016

0 references

0 references

1 reference

1DIS (English)

19 October 2016

1 reference

1DIU (English)