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

Systemtic Name: 3-methyl-7-(2-oxidanylidenepropyl)-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 7-acetonyl-8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-purine-2,6-dione CAS Name: 3-methyl-7-(2-oxopropyl)-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione Traditional Name: 7-acetonyl-8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-xanthine Formula: C21H27N6O3+ MolecularWeight: 411.47748

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H26N6O3/c1-15(28)12-27-17(22-19-18(27)20(29)23-21(30)24(19)2)14-26-10-8-25(9-11-26)13-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3,(H,23,29,30)/p+1