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

Systemtic Name: 3-methyl-7-pentyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-pentyl-purine-2,6-dione CAS Name: 3-methyl-7-pentyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-pentylpurine-2,6-dione Traditional Name: 7-amyl-8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N6O2/c1-3-4-8-11-28-18-19(25(2)22(30)24-20(18)29)23-21(28)27-14-12-26(13-15-27)16-17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-16H2,1-2H3,(H,24,29,30)/p+1