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

Systemtic Name: 7-butyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione Openeye Name: 7-butyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 7-butyl-8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methylpurine-2,6-dione IUPAC Name: 7-butyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methylpurine-2,6-dione Traditional Name: 7-butyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H30N6O3/c1-4-5-10-28-18(23-20-19(28)21(29)24-22(30)25(20)2)15-26-11-13-27(14-12-26)16-6-8-17(31-3)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,24,29,30)/p+1