3,9-dimethyl-1-[4-(3-methyl-2H-1-benzofuran-3-yl)-2-methylidene-3-oxidanylidene-butyl]purine-2,6-dione

Systemtic Name: 3,9-dimethyl-1-[4-(3-methyl-2H-1-benzofuran-3-yl)-2-methylidene-3-oxidanylidene-butyl]purine-2,6-dione Openeye Name: 3,9-dimethyl-1-[4-(3-methyl-2H-benzofuran-3-yl)-2-methylene-3-oxo-butyl]purine-2,6-dione CAS Name: 3,9-dimethyl-1-[4-(3-methyl-2H-benzofuran-3-yl)-2-methylene-3-oxobutyl]purine-2,6-dione IUPAC Name: 3,9-dimethyl-1-[4-(3-methyl-2H-1-benzofuran-3-yl)-2-methylidene-3-oxobutyl]purine-2,6-dione Traditional Name: 3,9-dimethyl-1-[2-[2-(3-methylcoumaran-3-yl)acetyl]allyl]xanthine Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

CC1(COC2=CC=CC=C21)CC(=O)C(=C)CN3C(=O)C4=C(N(C=N4)C)N(C3=O)C

Isomeric SMILES

CC1(COC2=CC=CC=C21)CC(=O)C(=C)CN3C(=O)C4=C(N(C=N4)C)N(C3=O)C

InChI

InChI=1S/C21H22N4O4/c1-13(15(26)9-21(2)11-29-16-8-6-5-7-14(16)21)10-25-19(27)17-18(23(3)12-22-17)24(4)20(25)28/h5-8,12H,1,9-11H2,2-4H3