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

Systemtic Name: 7-butyl-1-[2-(5-methylthiophen-2-yl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[2-(5-methyl-2-thienyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-butyl-1-[2-(5-methyl-2-thiophenyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[2-keto-2-(5-methyl-2-thienyl)ethyl]xanthine Formula: C23H24N4O3S MolecularWeight: 436.52666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=C(S4)C

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=C(S4)C

InChI

InChI=1S/C23H24N4O3S/c1-3-4-12-25-15-24-21-20(25)22(29)27(14-18(28)19-11-10-16(2)31-19)23(30)26(21)13-17-8-6-5-7-9-17/h5-11,15H,3-4,12-14H2,1-2H3