[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2,5-dimethylbenzoate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2,5-dimethylbenzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 2,5-dimethylbenzoate CAS Name: 2,5-dimethylbenzoic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,5-dimethylbenzoate Traditional Name: 2,5-dimethylbenzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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(C=CC(=C3)C)C)CC

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4/c1-5-7-10-25-18-17(19(26)23-21(25)28)24(6-2)16(22-18)12-29-20(27)15-11-13(3)8-9-14(15)4/h8-9,11H,5-7,10,12H2,1-4H3,(H,23,26,28)