7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione

Systemtic Name: 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]-1-piperazin-4-iumyl]-3-methylpurine-2,6-dione IUPAC Name: 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-ethyl-8-[4-[2-(1H-indol-3-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C22H26N7O3+ MolecularWeight: 436.48694

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)C4=CNC5=CC=CC=C54)N(C(=O)NC2=O)C

Isomeric SMILES

CCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)C4=CNC5=CC=CC=C54)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H25N7O3/c1-3-29-18-19(26(2)22(32)25-20(18)31)24-21(29)28-10-8-27(9-11-28)13-17(30)15-12-23-16-7-5-4-6-14(15)16/h4-7,12,23H,3,8-11,13H2,1-2H3,(H,25,31,32)/p+1