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

Systemtic Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-7-isobutyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]-7-isobutyl-3-methyl-xanthine Formula: C21H28FN6O2+ MolecularWeight: 415.484423

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H27FN6O2/c1-14(2)12-28-17-18(25(3)21(30)24-19(17)29)23-20(28)27-10-8-26(9-11-27)13-15-6-4-5-7-16(15)22/h4-7,14H,8-13H2,1-3H3,(H,24,29,30)/p+1