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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 8-(4-allylpiperazin-4-ium-1-yl)-7-[(3-chlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 8-(4-allylpiperazin-4-ium-1-yl)-7-(3-chlorobenzyl)-3-methyl-xanthine Formula: C20H24ClN6O2+ MolecularWeight: 415.89656

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC=C)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC=C)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C20H23ClN6O2/c1-3-7-25-8-10-26(11-9-25)19-22-17-16(18(28)23-20(29)24(17)2)27(19)13-14-5-4-6-15(21)12-14/h3-6,12H,1,7-11,13H2,2H3,(H,23,28,29)/p+1