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

Systemtic Name: 3-methyl-7-(2-methylpropyl)-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-isobutyl-3-methyl-purine-2,6-dione CAS Name: 3-methyl-7-(2-methylpropyl)-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-isobutyl-3-methyl-xanthine Formula: C21H29N6O2+ MolecularWeight: 397.49396

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H28N6O2/c1-15(2)13-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)14-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,23,28,29)/p+1