7-ethyl-1-[2-(5-methylthiophen-2-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-ethyl-1-[2-(5-methylthiophen-2-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-ethyl-1-[2-(5-methyl-2-thienyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-ethyl-1-[2-(5-methyl-2-thiophenyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-ethyl-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-ethyl-1-[2-keto-2-(5-methyl-2-thienyl)ethyl]xanthine Formula: C21H20N4O3S MolecularWeight: 408.4735

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=C(S4)C

Isomeric SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=C(S4)C

InChI

InChI=1S/C21H20N4O3S/c1-3-23-13-22-19-18(23)20(27)25(12-16(26)17-10-9-14(2)29-17)21(28)24(19)11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3