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

Systemtic Name: 8-(azepan-1-yl)-7-[3-(4-fluorophenyl)sulfanylpropyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[3-(4-fluorophenyl)sulfanylpropyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[3-[(4-fluorophenyl)thio]propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[3-(4-fluorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[3-[(4-fluorophenyl)thio]propyl]-3-methyl-xanthine Formula: C21H26FN5O2S MolecularWeight: 431.526843

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCSC4=CC=C(C=C4)F

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCCSC4=CC=C(C=C4)F

InChI

InChI=1S/C21H26FN5O2S/c1-25-18-17(19(28)24-21(25)29)27(20(23-18)26-11-4-2-3-5-12-26)13-6-14-30-16-9-7-15(22)8-10-16/h7-10H,2-6,11-14H2,1H3,(H,24,28,29)