3-ethynyl-8-[1-(phenylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione

Systemtic Name: 3-ethynyl-8-[1-(phenylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione Openeye Name: 8-(1-benzylpyrazol-4-yl)-3-ethynyl-7H-purine-2,6-dione CAS Name: 3-ethynyl-8-[1-(phenylmethyl)-4-pyrazolyl]-7H-purine-2,6-dione IUPAC Name: 8-(1-benzylpyrazol-4-yl)-3-ethynyl-7H-purine-2,6-dione Traditional Name: 8-(1-benzylpyrazol-4-yl)-3-ethynyl-7H-purine-2,6-quinone Formula: C17H12N6O2 MolecularWeight: 332.31618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CN1C2=C(C(=O)NC1=O)NC(=N2)C3=CN(N=C3)CC4=CC=CC=C4

Isomeric SMILES

C#CN1C2=C(C(=O)NC1=O)NC(=N2)C3=CN(N=C3)CC4=CC=CC=C4

InChI

InChI=1S/C17H12N6O2/c1-2-23-15-13(16(24)21-17(23)25)19-14(20-15)12-8-18-22(10-12)9-11-6-4-3-5-7-11/h1,3-8,10H,9H2,(H,19,20)(H,21,24,25)