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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H27FN6O2/c1-3-4-9-28-17-18(25(2)21(30)24-19(17)29)23-20(28)27-12-10-26(11-13-27)14-15-7-5-6-8-16(15)22/h5-8H,3-4,9-14H2,1-2H3,(H,24,29,30)/p+1