1-[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[2-(1H-indol-3-yl)-2-oxo-ethyl]-7-isobutyl-purine-2,6-dione CAS Name: 1-[2-(1H-indol-3-yl)-2-oxoethyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(1H-indol-3-yl)-2-oxoethyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-1-[2-(1H-indol-3-yl)-2-keto-ethyl]-7-isobutyl-xanthine Formula: C26H25N5O3 MolecularWeight: 455.5084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CNC5=CC=CC=C54

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CNC5=CC=CC=C54

InChI

InChI=1S/C26H25N5O3/c1-17(2)13-29-16-28-24-23(29)25(33)31(26(34)30(24)14-18-8-4-3-5-9-18)15-22(32)20-12-27-21-11-7-6-10-19(20)21/h3-12,16-17,27H,13-15H2,1-2H3