3-butyl-7-ethyl-8-[(4-oxidanylidene-3-propyl-quinazolin-2-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(4-oxidanylidene-3-propyl-quinazolin-2-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(4-oxo-3-propyl-quinazolin-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(4-oxo-3-propyl-2-quinazolinyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(4-keto-3-propyl-quinazolin-2-yl)thio]methyl]xanthine Formula: C23H28N6O3S MolecularWeight: 468.57182

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4C(=O)N3CCC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC4=CC=CC=C4C(=O)N3CCC)CC

InChI

InChI=1S/C23H28N6O3S/c1-4-7-13-28-19-18(20(30)26-22(28)32)27(6-3)17(25-19)14-33-23-24-16-11-9-8-10-15(16)21(31)29(23)12-5-2/h8-11H,4-7,12-14H2,1-3H3,(H,26,30,32)