1-[2-(4-ethylphenyl)-2-oxidanylidene-ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(4-ethylphenyl)-2-oxidanylidene-ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-oxo-ethyl]-7-isobutyl-purine-2,6-dione CAS Name: 1-[2-(4-ethylphenyl)-2-oxoethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-oxoethyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-1-[2-(4-ethylphenyl)-2-keto-ethyl]-7-isobutyl-xanthine Formula: C26H28N4O3 MolecularWeight: 444.52552

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(N=CN3CC(C)C)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(N=CN3CC(C)C)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C26H28N4O3/c1-4-19-10-12-21(13-11-19)22(31)16-30-25(32)23-24(27-17-28(23)14-18(2)3)29(26(30)33)15-20-8-6-5-7-9-20/h5-13,17-18H,4,14-16H2,1-3H3