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

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-methylsulfanylpyridine-3-carboxylate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C18H21N5O4S MolecularWeight: 403.45544

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O4S/c1-4-5-9-23-14-13(15(24)21-18(23)26)22(2)12(20-14)10-27-17(25)11-7-6-8-19-16(11)28-3/h6-8H,4-5,9-10H2,1-3H3,(H,21,24,26)