3-butyl-8-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]methyl]-7-ethyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]methyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]methyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[4-(2-chloro-6-fluoro-benzyl)piperazino]methyl]-7-ethyl-xanthine Formula: C23H30ClFN6O2 MolecularWeight: 476.974703

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)CC4=C(C=CC=C4Cl)F)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3CCN(CC3)CC4=C(C=CC=C4Cl)F)CC

InChI

InChI=1S/C23H30ClFN6O2/c1-3-5-9-31-21-20(22(32)27-23(31)33)30(4-2)19(26-21)15-29-12-10-28(11-13-29)14-16-17(24)7-6-8-18(16)25/h6-8H,3-5,9-15H2,1-2H3,(H,27,32,33)