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

Systemtic Name: 8-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione Openeye Name: 8-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione CAS Name: 8-[4-(2-fluorophenyl)-1-piperazinyl]-3-methyl-7-[3-(phenylthio)propyl]purine-2,6-dione IUPAC Name: 8-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-[4-(2-fluorophenyl)piperazino]-3-methyl-7-[3-(phenylthio)propyl]xanthine Formula: C25H27FN6O2S MolecularWeight: 494.584283

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C4=CC=CC=C4F)CCCSC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C4=CC=CC=C4F)CCCSC5=CC=CC=C5

InChI

InChI=1S/C25H27FN6O2S/c1-29-22-21(23(33)28-25(29)34)32(12-7-17-35-18-8-3-2-4-9-18)24(27-22)31-15-13-30(14-16-31)20-11-6-5-10-19(20)26/h2-6,8-11H,7,12-17H2,1H3,(H,28,33,34)