[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-chloranyl-5-methylsulfanyl-benzoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-chloranyl-5-methylsulfanyl-benzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-chloro-5-methylsulfanyl-benzoate CAS Name: 2-chloro-5-(methylthio)benzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-chloro-5-methylsulfanylbenzoate Traditional Name: 2-chloro-5-(methylthio)benzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H25ClN4O4S MolecularWeight: 464.9656

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=C(C=CC(=C3)SC)Cl)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=C(C=CC(=C3)SC)Cl)CCC

InChI

InChI=1S/C21H25ClN4O4S/c1-4-6-10-26-18-17(19(27)24-21(26)29)25(9-5-2)16(23-18)12-30-20(28)14-11-13(31-3)7-8-15(14)22/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,24,27,29)