methyl 3-[4-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)butylsulfamoyl]benzoate

Systemtic Name: methyl 3-[4-(6-azanyl-2-butoxy-8-oxidanylidene-7H-purin-9-yl)butylsulfamoyl]benzoate Openeye Name: methyl 3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylsulfamoyl]benzoate CAS Name: 3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylsulfamoyl]benzoic acid methyl ester IUPAC Name: methyl 3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylsulfamoyl]benzoate Traditional Name: 3-[4-(6-amino-2-butoxy-8-keto-7H-purin-9-yl)butylsulfamoyl]benzoic acid methyl ester Formula: C21H28N6O6S MolecularWeight: 492.54862

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCCNS(=O)(=O)C3=CC=CC(=C3)C(=O)OC

Isomeric SMILES

CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCCNS(=O)(=O)C3=CC=CC(=C3)C(=O)OC

InChI

InChI=1S/C21H28N6O6S/c1-3-4-12-33-20-25-17(22)16-18(26-20)27(21(29)24-16)11-6-5-10-23-34(30,31)15-9-7-8-14(13-15)19(28)32-2/h7-9,13,23H,3-6,10-12H2,1-2H3,(H,24,29)(H2,22,25,26)