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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-xanthine Formula: C21H29N6O4+ MolecularWeight: 429.49276

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O4/c1-24-18-17(19(29)23-21(24)30)27(8-7-15-3-5-16(31-2)6-4-15)20(22-18)26-11-9-25(10-12-26)13-14-28/h3-6,28H,7-14H2,1-2H3,(H,23,29,30)/p+1