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

Systemtic Name: 3-butyl-7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1-methyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 3-butyl-7-[(2-chloro-6-fluoro-phenyl)methyl]-1-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 3-butyl-7-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 3-butyl-7-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 3-butyl-7-(2-chloro-6-fluoro-benzyl)-1-methyl-8-piperidino-xanthine Formula: C22H27ClFN5O2 MolecularWeight: 447.933483

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C22H27ClFN5O2/c1-3-4-13-28-19-18(20(30)26(2)22(28)31)29(14-15-16(23)9-8-10-17(15)24)21(25-19)27-11-6-5-7-12-27/h8-10H,3-7,11-14H2,1-2H3