2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: 2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]piperazin-1-ium-1-yl]ethanamide Openeye Name: 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-ium-1-yl]acetamide CAS Name: 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-8-purinyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-ium-1-yl]acetamide Traditional Name: 2-[4-[2,6-diketo-3-methyl-7-(3-phenylpropyl)purin-8-yl]piperazin-1-ium-1-yl]acetamide Formula: C21H28N7O3+ MolecularWeight: 426.49212

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC(=O)N)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC(=O)N)CCCC4=CC=CC=C4

InChI

InChI=1S/C21H27N7O3/c1-25-18-17(19(30)24-21(25)31)28(9-5-8-15-6-3-2-4-7-15)20(23-18)27-12-10-26(11-13-27)14-16(22)29/h2-4,6-7H,5,8-14H2,1H3,(H2,22,29)(H,24,30,31)/p+1