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

Systemtic Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-(2,4-dichlorobenzyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C17H19Cl2N6O2+ MolecularWeight: 410.27776

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=C(C=C(C=C4)Cl)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C17H18Cl2N6O2/c1-23-14-13(15(26)22-17(23)27)25(9-10-2-3-11(18)8-12(10)19)16(21-14)24-6-4-20-5-7-24/h2-3,8,20H,4-7,9H2,1H3,(H,22,26,27)/p+1