7-butyl-1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[2-oxo-2-(2-thienyl)ethyl]purine-2,6-dione CAS Name: 7-butyl-1-(2-oxo-2-thiophen-2-ylethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[2-keto-2-(2-thienyl)ethyl]xanthine Formula: C22H22N4O3S MolecularWeight: 422.50008

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=CS4

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=CC=CS4

InChI

InChI=1S/C22H22N4O3S/c1-2-3-11-24-15-23-20-19(24)21(28)26(14-17(27)18-10-7-12-30-18)22(29)25(20)13-16-8-5-4-6-9-16/h4-10,12,15H,2-3,11,13-14H2,1H3