8-(4-ethylpiperazin-1-yl)-7-[3-(4-fluorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-1-yl)-7-[3-(4-fluorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-1-yl)-7-[3-(4-fluorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazinyl)-7-[3-[(4-fluorophenyl)thio]-2-methylpropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-1-yl)-7-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazino)-7-[3-[(4-fluorophenyl)thio]-2-methyl-propyl]-3-methyl-xanthine Formula: C22H29FN6O2S MolecularWeight: 460.568063

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC3=C(N2CC(C)CSC4=CC=C(C=C4)F)C(=O)NC(=O)N3C

Isomeric SMILES

CCN1CCN(CC1)C2=NC3=C(N2CC(C)CSC4=CC=C(C=C4)F)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H29FN6O2S/c1-4-27-9-11-28(12-10-27)21-24-19-18(20(30)25-22(31)26(19)3)29(21)13-15(2)14-32-17-7-5-16(23)6-8-17/h5-8,15H,4,9-14H2,1-3H3,(H,25,30,31)