3-methyl-1,7-bis(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-1,7-bis(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 1,7-dibenzyl-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-1,7-bis(phenylmethyl)-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 1,7-dibenzyl-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 1,7-dibenzyl-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C24H27N6O2+ MolecularWeight: 431.51018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)N4CC[NH2+]CC4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)N4CC[NH2+]CC4)CC5=CC=CC=C5

InChI

InChI=1S/C24H26N6O2/c1-27-21-20(22(31)30(24(27)32)17-19-10-6-3-7-11-19)29(16-18-8-4-2-5-9-18)23(26-21)28-14-12-25-13-15-28/h2-11,25H,12-17H2,1H3/p+1