[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-methoxy-4-methylsulfanyl-benzoate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-methoxy-4-methylsulfanyl-benzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 2-methoxy-4-methylsulfanyl-benzoate CAS Name: 2-methoxy-4-(methylthio)benzoic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methoxy-4-methylsulfanylbenzoate Traditional Name: 2-methoxy-4-(methylthio)benzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H26N4O5S MolecularWeight: 446.51994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O5S/c1-5-7-10-25-18-17(19(26)23-21(25)28)24(6-2)16(22-18)12-30-20(27)14-9-8-13(31-4)11-15(14)29-3/h8-9,11H,5-7,10,12H2,1-4H3,(H,23,26,28)