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

Systemtic Name: 7-[3-(4-fluorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[3-(4-fluorophenyl)sulfanyl-2-methyl-propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[3-[(4-fluorophenyl)thio]-2-methylpropyl]-3-methyl-8-(4-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[3-[(4-fluorophenyl)thio]-2-methyl-propyl]-3-methyl-8-(4-methylpiperazino)xanthine Formula: C21H27FN6O2S MolecularWeight: 446.541483

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCN(CC3)C)N(C(=O)NC2=O)C)CSC4=CC=C(C=C4)F

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCN(CC3)C)N(C(=O)NC2=O)C)CSC4=CC=C(C=C4)F

InChI

InChI=1S/C21H27FN6O2S/c1-14(13-31-16-6-4-15(22)5-7-16)12-28-17-18(26(3)21(30)24-19(17)29)23-20(28)27-10-8-25(2)9-11-27/h4-7,14H,8-13H2,1-3H3,(H,24,29,30)