3-butyl-7-ethyl-8-[(2-oxidanylidene-3-propyl-benzimidazol-1-yl)methyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-ethyl-8-[(2-oxidanylidene-3-propyl-benzimidazol-1-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(2-oxo-3-propyl-benzimidazol-1-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[(2-oxo-3-propyl-1-benzimidazolyl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(2-oxo-3-propylbenzimidazol-1-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[(2-keto-3-propyl-benzimidazol-1-yl)methyl]xanthine Formula: C22H28N6O3 MolecularWeight: 424.49612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C4=CC=CC=C4N(C3=O)CCC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CN3C4=CC=CC=C4N(C3=O)CCC)CC

InChI

InChI=1S/C22H28N6O3/c1-4-7-13-27-19-18(20(29)24-21(27)30)25(6-3)17(23-19)14-28-16-11-9-8-10-15(16)26(12-5-2)22(28)31/h8-11H,4-7,12-14H2,1-3H3,(H,24,29,30)