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

Systemtic Name: 8-(4-ethylpiperazin-1-yl)-7-[3-(4-fluorophenyl)sulfanylpropyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-1-yl)-7-[3-(4-fluorophenyl)sulfanylpropyl]-3-methyl-purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazinyl)-7-[3-[(4-fluorophenyl)thio]propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-1-yl)-7-[3-(4-fluorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-ethylpiperazino)-7-[3-[(4-fluorophenyl)thio]propyl]-3-methyl-xanthine Formula: C21H27FN6O2S MolecularWeight: 446.541483

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC3=C(N2CCCSC4=CC=C(C=C4)F)C(=O)NC(=O)N3C

Isomeric SMILES

CCN1CCN(CC1)C2=NC3=C(N2CCCSC4=CC=C(C=C4)F)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H27FN6O2S/c1-3-26-10-12-27(13-11-26)20-23-18-17(19(29)24-21(30)25(18)2)28(20)9-4-14-31-16-7-5-15(22)6-8-16/h5-8H,3-4,9-14H2,1-2H3,(H,24,29,30)