1-[(7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(7,8-dimethyl-2-oxo-chromen-4-yl)methyl]-7-ethyl-purine-2,6-dione CAS Name: 1-[(7,8-dimethyl-2-oxo-1-benzopyran-4-yl)methyl]-7-ethyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-7-ethylpurine-2,6-dione Traditional Name: 3-benzyl-7-ethyl-1-[(2-keto-7,8-dimethyl-chromen-4-yl)methyl]xanthine Formula: C26H24N4O4 MolecularWeight: 456.49316

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=O)OC5=C4C=CC(=C5C)C

Isomeric SMILES

CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=O)OC5=C4C=CC(=C5C)C

InChI

InChI=1S/C26H24N4O4/c1-4-28-15-27-24-22(28)25(32)30(26(33)29(24)13-18-8-6-5-7-9-18)14-19-12-21(31)34-23-17(3)16(2)10-11-20(19)23/h5-12,15H,4,13-14H2,1-3H3