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

Systemtic Name: 8-[4-[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 8-[4-[2-(1H-indol-3-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione CAS Name: 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]-1-piperazin-4-iumyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: 8-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-3-methyl-7-propylpurine-2,6-dione Traditional Name: 8-[4-[2-(1H-indol-3-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-xanthine Formula: C23H28N7O3+ MolecularWeight: 450.51352

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)C4=CNC5=CC=CC=C54)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)C4=CNC5=CC=CC=C54)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H27N7O3/c1-3-8-30-19-20(27(2)23(33)26-21(19)32)25-22(30)29-11-9-28(10-12-29)14-18(31)16-13-24-17-7-5-4-6-15(16)17/h4-7,13,24H,3,8-12,14H2,1-2H3,(H,26,32,33)/p+1