1-phenethyl-8-[1-(phenylmethyl)pyrazol-4-yl]-3,7-dihydropurine-2,6-dione

Systemtic Name: 1-phenethyl-8-[1-(phenylmethyl)pyrazol-4-yl]-3,7-dihydropurine-2,6-dione Openeye Name: 8-(1-benzylpyrazol-4-yl)-1-phenethyl-3,7-dihydropurine-2,6-dione CAS Name: 1-phenethyl-8-[1-(phenylmethyl)-4-pyrazolyl]-3,7-dihydropurine-2,6-dione IUPAC Name: 8-(1-benzylpyrazol-4-yl)-1-phenethyl-3,7-dihydropurine-2,6-dione Traditional Name: 8-(1-benzylpyrazol-4-yl)-1-phenethyl-7H-xanthine Formula: C23H20N6O2 MolecularWeight: 412.4439

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN2C(=O)C3=C(NC2=O)N=C(N3)C4=CN(N=C4)CC5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CCN2C(=O)C3=C(NC2=O)N=C(N3)C4=CN(N=C4)CC5=CC=CC=C5

InChI

InChI=1S/C23H20N6O2/c30-22-19-21(27-23(31)29(22)12-11-16-7-3-1-4-8-16)26-20(25-19)18-13-24-28(15-18)14-17-9-5-2-6-10-17/h1-10,13,15H,11-12,14H2,(H,25,26)(H,27,31)