3-methyl-4-[5-methyl-4-oxidanylidene-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]benzoic acid

Systemtic Name: 3-methyl-4-[5-methyl-4-oxidanylidene-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]benzoic acid Openeye Name: 3-methyl-4-[5-methyl-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]benzoic acid CAS Name: 3-methyl-4-[5-methyl-4-oxo-2-[(7H-purin-6-ylthio)methyl]-3-quinazolinyl]benzoic acid IUPAC Name: 3-methyl-4-[5-methyl-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]benzoic acid Traditional Name: 4-[4-keto-5-methyl-2-[(7H-purin-6-ylthio)methyl]quinazolin-3-yl]-3-methyl-benzoic acid Formula: C23H18N6O3S MolecularWeight: 458.49242

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC=C1)N=C(N(C2=O)C3=C(C=C(C=C3)C(=O)O)C)CSC4=NC=NC5=C4NC=N5

Isomeric SMILES

CC1=C2C(=CC=C1)N=C(N(C2=O)C3=C(C=C(C=C3)C(=O)O)C)CSC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C23H18N6O3S/c1-12-4-3-5-15-18(12)22(30)29(16-7-6-14(23(31)32)8-13(16)2)17(28-15)9-33-21-19-20(25-10-24-19)26-11-27-21/h3-8,10-11H,9H2,1-2H3,(H,31,32)(H,24,25,26,27)