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

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-[4-(1-naphthylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-[4-(1-naphthalenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-[4-(1-naphthylmethyl)piperazin-4-ium-1-yl]xanthine Formula: C26H33N6O2+ MolecularWeight: 461.57922

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC5=CC=CC=C54)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC5=CC=CC=C54)N(C(=O)NC2=O)C

InChI

InChI=1S/C26H32N6O2/c1-18(2)11-12-32-22-23(29(3)26(34)28-24(22)33)27-25(32)31-15-13-30(14-16-31)17-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,18H,11-17H2,1-3H3,(H,28,33,34)/p+1