2-[6-chloranyl-2-methyl-9-(2-methylsulfanyl-4-propan-2-yl-phenyl)-8-oxidanylidene-purin-7-yl]ethanoic acid

Systemtic Name: 2-[6-chloranyl-2-methyl-9-(2-methylsulfanyl-4-propan-2-yl-phenyl)-8-oxidanylidene-purin-7-yl]ethanoic acid Openeye Name: 2-[6-chloro-9-(4-isopropyl-2-methylsulfanyl-phenyl)-2-methyl-8-oxo-purin-7-yl]acetic acid CAS Name: 2-[6-chloro-2-methyl-9-[2-(methylthio)-4-propan-2-ylphenyl]-8-oxo-7-purinyl]acetic acid IUPAC Name: 2-[6-chloro-2-methyl-9-(2-methylsulfanyl-4-propan-2-ylphenyl)-8-oxopurin-7-yl]acetic acid Traditional Name: 2-[6-chloro-9-[4-isopropyl-2-(methylthio)phenyl]-8-keto-2-methyl-purin-7-yl]acetic acid Formula: C18H19ClN4O3S MolecularWeight: 406.88646

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C(=N1)Cl)N(C(=O)N2C3=C(C=C(C=C3)C(C)C)SC)CC(=O)O

Isomeric SMILES

CC1=NC2=C(C(=N1)Cl)N(C(=O)N2C3=C(C=C(C=C3)C(C)C)SC)CC(=O)O

InChI

InChI=1S/C18H19ClN4O3S/c1-9(2)11-5-6-12(13(7-11)27-4)23-17-15(16(19)20-10(3)21-17)22(18(23)26)8-14(24)25/h5-7,9H,8H2,1-4H3,(H,24,25)