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

Systemtic Name: 1-[2-(1H-indol-3-yl)-2-oxidanylidene-ethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[2-(1H-indol-3-yl)-2-oxo-ethyl]-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 1-[2-(1H-indol-3-yl)-2-oxoethyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[2-(1H-indol-3-yl)-2-oxoethyl]-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 3-benzyl-1-[2-(1H-indol-3-yl)-2-keto-ethyl]-7-(2-methoxyethyl)xanthine Formula: C25H23N5O4 MolecularWeight: 457.48122

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CNC5=CC=CC=C54

Isomeric SMILES

COCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CNC5=CC=CC=C54

InChI

InChI=1S/C25H23N5O4/c1-34-12-11-28-16-27-23-22(28)24(32)30(25(33)29(23)14-17-7-3-2-4-8-17)15-21(31)19-13-26-20-10-6-5-9-18(19)20/h2-10,13,16,26H,11-12,14-15H2,1H3