7-(2-methoxyethyl)-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-(2-methoxyethyl)-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-(2-methoxyethyl)-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-3-methyl-8-(4-phenethyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-(2-methoxyethyl)-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-(2-methoxyethyl)-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CCOC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CCOC

InChI

InChI=1S/C21H28N6O3/c1-24-18-17(19(28)23-21(24)29)27(14-15-30-2)20(22-18)26-12-10-25(11-13-26)9-8-16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3,(H,23,28,29)/p+1