1,3-dimethyl-7-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[[4-(1-pyrazolyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-pyrazol-1-ylbenzyl)xanthine Formula: C17H16N6O2 MolecularWeight: 336.34794

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)N4C=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)N4C=CC=N4

InChI

InChI=1S/C17H16N6O2/c1-20-15-14(16(24)21(2)17(20)25)22(11-18-15)10-12-4-6-13(7-5-12)23-9-3-8-19-23/h3-9,11H,10H2,1-2H3