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

Systemtic Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C17H20ClN6O2+ MolecularWeight: 375.8327

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4Cl

InChI

InChI=1S/C17H19ClN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-4-2-3-5-12(11)18)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26)/p+1