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

Systemtic Name: 1-[(7-methyl-2-oxidanylidene-chromen-4-yl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isobutyl-1-[(7-methyl-2-oxo-chromen-4-yl)methyl]purine-2,6-dione CAS Name: 1-[(7-methyl-2-oxo-1-benzopyran-4-yl)methyl]-7-(2-methylpropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(7-methyl-2-oxochromen-4-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 3-benzyl-7-isobutyl-1-[(2-keto-7-methyl-chromen-4-yl)methyl]xanthine Formula: C27H26N4O4 MolecularWeight: 470.51974

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=CC(=O)O2)CN3C(=O)C4=C(N=CN4CC(C)C)N(C3=O)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC2=C(C=C1)C(=CC(=O)O2)CN3C(=O)C4=C(N=CN4CC(C)C)N(C3=O)CC5=CC=CC=C5

InChI

InChI=1S/C27H26N4O4/c1-17(2)13-29-16-28-25-24(29)26(33)31(27(34)30(25)14-19-7-5-4-6-8-19)15-20-12-23(32)35-22-11-18(3)9-10-21(20)22/h4-12,16-17H,13-15H2,1-3H3