[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-methylsulfanylpyridine-3-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic 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-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C20H25N5O4S MolecularWeight: 431.5086

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N5O4S/c1-4-6-11-25-16-15(17(26)23-20(25)28)24(10-5-2)14(22-16)12-29-19(27)13-8-7-9-21-18(13)30-3/h7-9H,4-6,10-12H2,1-3H3,(H,23,26,28)