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

Systemtic Name: 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-butyl-8-[[4-(4-fluorophenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-butyl-8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-xanthine Formula: C22H30FN6O2+ MolecularWeight: 429.511003

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H29FN6O2/c1-4-5-10-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-11-13-28(14-12-27)17-8-6-16(23)7-9-17/h6-9H,4-5,10-15H2,1-3H3/p+1