3-ethyl-8-[1-[3-(4-methylphenyl)prop-2-ynyl]pyrazol-4-yl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-ethyl-8-[1-[3-(4-methylphenyl)prop-2-ynyl]pyrazol-4-yl]-7-propyl-purine-2,6-dione Openeye Name: 3-ethyl-7-propyl-8-[1-[3-(p-tolyl)prop-2-ynyl]pyrazol-4-yl]purine-2,6-dione CAS Name: 3-ethyl-8-[1-[3-(4-methylphenyl)prop-2-ynyl]-4-pyrazolyl]-7-propylpurine-2,6-dione IUPAC Name: 3-ethyl-8-[1-[3-(4-methylphenyl)prop-2-ynyl]pyrazol-4-yl]-7-propylpurine-2,6-dione Traditional Name: 3-ethyl-7-propyl-8-[1-[3-(p-tolyl)prop-2-ynyl]pyrazol-4-yl]xanthine Formula: C23H24N6O2 MolecularWeight: 416.47566

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1C3=CN(N=C3)CC#CC4=CC=C(C=C4)C)N(C(=O)NC2=O)CC

Isomeric SMILES

CCCN1C2=C(N=C1C3=CN(N=C3)CC#CC4=CC=C(C=C4)C)N(C(=O)NC2=O)CC

InChI

InChI=1S/C23H24N6O2/c1-4-12-29-19-21(28(5-2)23(31)26-22(19)30)25-20(29)18-14-24-27(15-18)13-6-7-17-10-8-16(3)9-11-17/h8-11,14-15H,4-5,12-13H2,1-3H3,(H,26,30,31)