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

Systemtic Name: 7-(3-methylbutyl)-1-[(7-methyl-2-oxidanylidene-chromen-4-yl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[(7-methyl-2-oxo-chromen-4-yl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-1-[(7-methyl-2-oxo-1-benzopyran-4-yl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[(2-keto-7-methyl-chromen-4-yl)methyl]xanthine Formula: C28H28N4O4 MolecularWeight: 484.54632

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=CC(=O)O2)CN3C(=O)C4=C(N=CN4CCC(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=CN4CCC(C)C)N(C3=O)CC5=CC=CC=C5

InChI

InChI=1S/C28H28N4O4/c1-18(2)11-12-30-17-29-26-25(30)27(34)32(28(35)31(26)15-20-7-5-4-6-8-20)16-21-14-24(33)36-23-13-19(3)9-10-22(21)23/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3