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

Systemtic Name: 3-butyl-7-methyl-8-[(2-oxidanylidene-3-propyl-benzimidazol-1-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[(2-oxo-3-propyl-benzimidazol-1-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[(2-oxo-3-propyl-1-benzimidazolyl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(2-oxo-3-propylbenzimidazol-1-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-8-[(2-keto-3-propyl-benzimidazol-1-yl)methyl]-7-methyl-xanthine Formula: C21H26N6O3 MolecularWeight: 410.46954

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O3/c1-4-6-12-26-18-17(19(28)23-20(26)29)24(3)16(22-18)13-27-15-10-8-7-9-14(15)25(11-5-2)21(27)30/h7-10H,4-6,11-13H2,1-3H3,(H,23,28,29)