2-[(2-chloranyl-7H-purin-6-yl)amino]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-[(2-chloranyl-7H-purin-6-yl)amino]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2-chloro-7H-purin-6-yl)amino]ethanone CAS Name: 2-[(2-chloro-7H-purin-6-yl)amino]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2-chloro-7H-purin-6-yl)amino]ethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2-chloro-7H-purin-6-yl)amino]ethanone Formula: C18H21ClN7O+ MolecularWeight: 386.85864

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CNC3=NC(=NC4=C3NC=N4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CNC3=NC(=NC4=C3NC=N4)Cl

InChI

InChI=1S/C18H20ClN7O/c19-18-23-16(15-17(24-18)22-12-21-15)20-10-14(27)26-8-6-25(7-9-26)11-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H2,20,21,22,23,24)/p+1