7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2-chloro-6-fluoro-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethyl-1-pyrazolyl)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-(2-chloro-6-fluoro-benzyl)-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-xanthine Formula: C18H16ClFN6O2 MolecularWeight: 402.810043

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C)C

Isomeric SMILES

CC1=CC(=NN1C2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)NC(=O)N3C)C

InChI

InChI=1S/C18H16ClFN6O2/c1-9-7-10(2)26(23-9)17-21-15-14(16(27)22-18(28)24(15)3)25(17)8-11-12(19)5-4-6-13(11)20/h4-7H,8H2,1-3H3,(H,22,27,28)