7-butyl-1-[(3-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione

Systemtic Name: 7-butyl-1-[(3-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-butyl-1-[(3-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-butyl-1-[(3-chlorophenyl)methyl]-8-(3,5-dimethyl-1-pyrazolyl)-3-methylpurine-2,6-dione IUPAC Name: 7-butyl-1-[(3-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-butyl-1-(3-chlorobenzyl)-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-xanthine Formula: C22H25ClN6O2 MolecularWeight: 440.9259

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Cl)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Cl)C

InChI

InChI=1S/C22H25ClN6O2/c1-5-6-10-27-18-19(24-21(27)29-15(3)11-14(2)25-29)26(4)22(31)28(20(18)30)13-16-8-7-9-17(23)12-16/h7-9,11-12H,5-6,10,13H2,1-4H3