1-[(7-methoxy-2-oxidanylidene-chromen-4-yl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(7-methoxy-2-oxidanylidene-chromen-4-yl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isobutyl-1-[(7-methoxy-2-oxo-chromen-4-yl)methyl]purine-2,6-dione CAS Name: 1-[(7-methoxy-2-oxo-1-benzopyran-4-yl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-7-isobutyl-1-[(2-keto-7-methoxy-chromen-4-yl)methyl]xanthine Formula: C27H26N4O5 MolecularWeight: 486.51914

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=O)OC5=C4C=CC(=C5)OC

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=O)OC5=C4C=CC(=C5)OC

InChI

InChI=1S/C27H26N4O5/c1-17(2)13-29-16-28-25-24(29)26(33)31(27(34)30(25)14-18-7-5-4-6-8-18)15-19-11-23(32)36-22-12-20(35-3)9-10-21(19)22/h4-12,16-17H,13-15H2,1-3H3