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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H30N6O2/c1-16(2)9-10-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,24,29,30)/p+1