3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 2-methylsulfanylpyridine-3-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C17H19N5O4S MolecularWeight: 389.42886

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=C(N=CC=C3)SC

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=C(N=CC=C3)SC

InChI

InChI=1S/C17H19N5O4S/c1-20-10-19-13-12(20)15(23)22(17(25)21(13)2)8-5-9-26-16(24)11-6-4-7-18-14(11)27-3/h4,6-7,10H,5,8-9H2,1-3H3