8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-phenacyl-purine-2,6-dione

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-phenacyl-purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-phenacyl-purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-phenacylpurine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-phenacyl-xanthine Formula: C20H25N6O4+ MolecularWeight: 413.4503

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N6O4/c1-23-17-16(18(29)22-20(23)30)26(13-15(28)14-5-3-2-4-6-14)19(21-17)25-9-7-24(8-10-25)11-12-27/h2-6,27H,7-13H2,1H3,(H,22,29,30)/p+1