(2R)-2-(6-bromanyl-1H-indol-3-yl)-2-[4-(7H-purin-6-yl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2R)-2-(6-bromanyl-1H-indol-3-yl)-2-[4-(7H-purin-6-yl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-(7H-purin-6-yl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-(7H-purin-6-yl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-(7H-purin-6-yl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-(7H-purin-6-yl)piperazin-1-ium-1-yl]acetate Formula: C19H18BrN7O2 MolecularWeight: 456.29592

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=CC(=C3)Br)C(=O)[O-])C4=NC=NC5=C4NC=N5

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=CC(=C3)Br)C(=O)[O-])C4=NC=NC5=C4NC=N5

InChI

InChI=1S/C19H18BrN7O2/c20-11-1-2-12-13(8-21-14(12)7-11)16(19(28)29)26-3-5-27(6-4-26)18-15-17(23-9-22-15)24-10-25-18/h1-2,7-10,16,21H,3-6H2,(H,28,29)(H,22,23,24,25)/t16-/m1/s1