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

Systemtic Name: 3-methyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]-7H-purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7H-purine-2,6-dione CAS Name: 3-methyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-7H-purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7H-purine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7H-purine-2,6-quinone Formula: C18H23N6O2+ MolecularWeight: 355.41422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)NC(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)NC(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C18H22N6O2/c1-22-16-15(17(25)21-18(22)26)19-14(20-16)12-24-9-7-23(8-10-24)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,20)(H,21,25,26)/p+1