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

Systemtic Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-pentyl-purine-2,6-dione Openeye Name: 3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-7-pentyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-7-pentylpurine-2,6-dione IUPAC Name: 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC(=C4)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC(=C4)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H32N6O2/c1-4-5-6-10-29-19-20(26(3)23(31)25-21(19)30)24-22(29)28-13-11-27(12-14-28)16-18-9-7-8-17(2)15-18/h7-9,15H,4-6,10-14,16H2,1-3H3,(H,25,30,31)/p+1