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

Systemtic Name: 1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 1-[(2-chloro-6-fluoro-phenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-purine-2,6-dione CAS Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethyl-1-pyrazolyl)-3-methyl-7-propylpurine-2,6-dione IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propylpurine-2,6-dione Traditional Name: 1-(2-chloro-6-fluoro-benzyl)-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-xanthine Formula: C21H22ClFN6O2 MolecularWeight: 444.889783

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC4=C(C=CC=C4Cl)F)C

Isomeric SMILES

CCCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC4=C(C=CC=C4Cl)F)C

InChI

InChI=1S/C21H22ClFN6O2/c1-5-9-27-17-18(24-20(27)29-13(3)10-12(2)25-29)26(4)21(31)28(19(17)30)11-14-15(22)7-6-8-16(14)23/h6-8,10H,5,9,11H2,1-4H3