7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-1,3-dimethyl-8-(phenethylamino)xanthine Formula: C22H21ClFN5O2 MolecularWeight: 441.885843

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC3=CC=CC=C3)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC3=CC=CC=C3)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C22H21ClFN5O2/c1-27-19-18(20(30)28(2)22(27)31)29(13-15-16(23)9-6-10-17(15)24)21(26-19)25-12-11-14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3,(H,25,26)