[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-thiophen-2-ylbutanoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-thiophen-2-ylbutanoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 4-(2-thienyl)butanoate CAS Name: 4-thiophen-2-ylbutanoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-thiophen-2-ylbutanoate Traditional Name: 4-(2-thienyl)butyric acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H28N4O4S MolecularWeight: 432.53642

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CCCC3=CC=CS3)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CCCC3=CC=CS3)CCC

InChI

InChI=1S/C21H28N4O4S/c1-3-5-12-25-19-18(20(27)23-21(25)28)24(11-4-2)16(22-19)14-29-17(26)10-6-8-15-9-7-13-30-15/h7,9,13H,3-6,8,10-12,14H2,1-2H3,(H,23,27,28)