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

Systemtic Name: 2-[5-methyl-4-oxidanylidene-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]benzoic acid Openeye Name: 2-[5-methyl-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]benzoic acid CAS Name: 2-[5-methyl-4-oxo-2-[(7H-purin-6-ylthio)methyl]-3-quinazolinyl]benzoic acid IUPAC Name: 2-[5-methyl-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]benzoic acid Traditional Name: 2-[4-keto-5-methyl-2-[(7H-purin-6-ylthio)methyl]quinazolin-3-yl]benzoic acid Formula: C22H16N6O3S MolecularWeight: 444.46584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C(=O)O)CSC4=NC=NC5=C4NC=N5

Isomeric SMILES

CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C(=O)O)CSC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C22H16N6O3S/c1-12-5-4-7-14-17(12)21(29)28(15-8-3-2-6-13(15)22(30)31)16(27-14)9-32-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,30,31)(H,23,24,25,26)