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

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 7-isopentyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 7-isoamyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C24H35N6O3+ MolecularWeight: 455.5731

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H34N6O3/c1-17(2)10-11-30-20(25-22-21(30)23(31)27(4)24(32)26(22)3)16-28-12-14-29(15-13-28)18-6-8-19(33-5)9-7-18/h6-9,17H,10-16H2,1-5H3/p+1