3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-methylsulfanylbenzoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-methylsulfanylbenzoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-methylsulfanylbenzoate CAS Name: 4-(methylthio)benzoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-methylsulfanylbenzoate Traditional Name: 4-(methylthio)benzoic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O4S/c1-20-11-19-15-14(20)16(23)22(18(25)21(15)2)9-4-10-26-17(24)12-5-7-13(27-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3