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

Systemtic Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-oxidanylidenepropyl)purine-2,6-dione Openeye Name: 7-acetonyl-8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[4-(4-fluorophenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione IUPAC Name: 8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione Traditional Name: 7-acetonyl-8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C20H24FN6O3+ MolecularWeight: 415.441363

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

Isomeric SMILES

CC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

InChI

InChI=1S/C20H23FN6O3/c1-13(28)11-27-16(22-18-17(27)19(29)23-20(30)24(18)2)12-25-7-9-26(10-8-25)15-5-3-14(21)4-6-15/h3-6H,7-12H2,1-2H3,(H,23,29,30)/p+1