3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 2-methylsulfanyl-3-phenyl-imidazole-4-carboxylate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 2-methylsulfanyl-3-phenyl-imidazole-4-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 2-methylsulfanyl-3-phenyl-imidazole-4-carboxylate CAS Name: 2-(methylthio)-3-phenyl-4-imidazolecarboxylic 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-methylsulfanyl-3-phenylimidazole-4-carboxylate Traditional Name: 2-(methylthio)-3-phenyl-imidazole-4-carboxylic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C21H22N6O4S MolecularWeight: 454.50218

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CN=C(N3C4=CC=CC=C4)SC

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)C3=CN=C(N3C4=CC=CC=C4)SC

InChI

InChI=1S/C21H22N6O4S/c1-24-13-23-17-16(24)18(28)26(21(30)25(17)2)10-7-11-31-19(29)15-12-22-20(32-3)27(15)14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3