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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 4-oxidanylidene-4-thiophen-2-yl-butanoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 4-oxo-4-(2-thienyl)butanoate CAS Name: 4-oxo-4-thiophen-2-ylbutanoic 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-oxo-4-thiophen-2-ylbutanoate Traditional Name: 4-keto-4-(2-thienyl)butyric acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C18H20N4O5S MolecularWeight: 404.4402

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)CCC(=O)C3=CC=CS3

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCOC(=O)CCC(=O)C3=CC=CS3

InChI

InChI=1S/C18H20N4O5S/c1-20-11-19-16-15(20)17(25)22(18(26)21(16)2)8-4-9-27-14(24)7-6-12(23)13-5-3-10-28-13/h3,5,10-11H,4,6-9H2,1-2H3