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

Systemtic Name: 7-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-prop-2-enyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(3,4-dichlorophenyl)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-(3,4-dichlorobenzyl)-3-methyl-xanthine Formula: C20H23Cl2N6O2+ MolecularWeight: 450.34162

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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(=C(C=C4)Cl)Cl

Isomeric SMILES

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

InChI

InChI=1S/C20H22Cl2N6O2/c1-3-6-26-7-9-27(10-8-26)19-23-17-16(18(29)24-20(30)25(17)2)28(19)12-13-4-5-14(21)15(22)11-13/h3-5,11H,1,6-10,12H2,2H3,(H,24,29,30)/p+1