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

Systemtic Name: 7-butyl-8-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-butyl-8-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-butyl-8-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]-3-methylpurine-2,6-dione IUPAC Name: 7-butyl-8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-butyl-8-[4-(2-chloro-6-fluoro-benzyl)piperazino]-3-methyl-xanthine Formula: C21H26ClFN6O2 MolecularWeight: 448.921543

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H26ClFN6O2/c1-3-4-8-29-17-18(26(2)21(31)25-19(17)30)24-20(29)28-11-9-27(10-12-28)13-14-15(22)6-5-7-16(14)23/h5-7H,3-4,8-13H2,1-2H3,(H,25,30,31)