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

Systemtic Name: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methylpurine-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C19H24ClN6O3+ MolecularWeight: 419.88526

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CC4=CC=CC=C4Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CC4=CC=CC=C4Cl

InChI

InChI=1S/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)/p+1