8-[1-[4-(4-methylphenyl)but-3-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

Systemtic Name: 8-[1-[4-(4-methylphenyl)but-3-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione Openeye Name: 1,3-dipropyl-8-[1-[4-(p-tolyl)but-3-ynyl]pyrazol-4-yl]-7H-purine-2,6-dione CAS Name: 8-[1-[4-(4-methylphenyl)but-3-ynyl]-4-pyrazolyl]-1,3-dipropyl-7H-purine-2,6-dione IUPAC Name: 8-[1-[4-(4-methylphenyl)but-3-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione Traditional Name: 1,3-dipropyl-8-[1-[4-(p-tolyl)but-3-ynyl]pyrazol-4-yl]-7H-purine-2,6-quinone Formula: C25H28N6O2 MolecularWeight: 444.52882

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CN(N=C3)CCC#CC4=CC=C(C=C4)C

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CN(N=C3)CCC#CC4=CC=C(C=C4)C

InChI

InChI=1S/C25H28N6O2/c1-4-13-30-23-21(24(32)31(14-5-2)25(30)33)27-22(28-23)20-16-26-29(17-20)15-7-6-8-19-11-9-18(3)10-12-19/h9-12,16-17H,4-5,7,13-15H2,1-3H3,(H,27,28)