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

Systemtic Name: 7-[(2-chlorophenyl)methyl]-8-(4-ethanoylpiperazin-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 8-(4-acetylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-acetyl-1-piperazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-acetylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-acetylpiperazino)-7-(2-chlorobenzyl)-3-methyl-xanthine Formula: C19H21ClN6O3 MolecularWeight: 416.86144

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4Cl)C(=O)NC(=O)N3C

Isomeric SMILES

CC(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4Cl)C(=O)NC(=O)N3C

InChI

InChI=1S/C19H21ClN6O3/c1-12(27)24-7-9-25(10-8-24)18-21-16-15(17(28)22-19(29)23(16)2)26(18)11-13-5-3-4-6-14(13)20/h3-6H,7-11H2,1-2H3,(H,22,28,29)