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

Systemtic Name: 3-butyl-7-ethyl-8-[(2-methylquinazolin-4-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(2-methylquinazolin-4-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(2-methyl-4-quinazolinyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(2-methylquinazolin-4-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(2-methylquinazolin-4-yl)thio]methyl]xanthine Formula: C21H24N6O2S MolecularWeight: 424.51926

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=NC4=CC=CC=C43)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=NC4=CC=CC=C43)C)CC

InChI

InChI=1S/C21H24N6O2S/c1-4-6-11-27-18-17(19(28)25-21(27)29)26(5-2)16(24-18)12-30-20-14-9-7-8-10-15(14)22-13(3)23-20/h7-10H,4-6,11-12H2,1-3H3,(H,25,28,29)