3-butyl-8-[(4-oxidanylidene-1H-quinazolin-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(4-oxidanylidene-1H-quinazolin-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-oxo-1H-quinazolin-2-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(4-oxo-1H-quinazolin-2-yl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-oxo-1H-quinazolin-2-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(4-keto-1H-quinazolin-2-yl)thio]methyl]-7-propyl-xanthine Formula: C21H24N6O3S MolecularWeight: 440.51866

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=O)C4=CC=CC=C4N3)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=O)C4=CC=CC=C4N3)CCC

InChI

InChI=1S/C21H24N6O3S/c1-3-5-11-27-17-16(19(29)25-21(27)30)26(10-4-2)15(23-17)12-31-20-22-14-9-7-6-8-13(14)18(28)24-20/h6-9H,3-5,10-12H2,1-2H3,(H,22,24,28)(H,25,29,30)