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

Systemtic Name: 1-[(7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(7,8-dimethyl-2-oxo-chromen-4-yl)methyl]-7-isopentyl-purine-2,6-dione CAS Name: 1-[(7,8-dimethyl-2-oxo-1-benzopyran-4-yl)methyl]-7-(3-methylbutyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[(2-keto-7,8-dimethyl-chromen-4-yl)methyl]xanthine Formula: C29H30N4O4 MolecularWeight: 498.5729

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=CC(=O)O2)CN3C(=O)C4=C(N=CN4CCC(C)C)N(C3=O)CC5=CC=CC=C5)C

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=CC(=O)O2)CN3C(=O)C4=C(N=CN4CCC(C)C)N(C3=O)CC5=CC=CC=C5)C

InChI

InChI=1S/C29H30N4O4/c1-18(2)12-13-31-17-30-27-25(31)28(35)33(29(36)32(27)15-21-8-6-5-7-9-21)16-22-14-24(34)37-26-20(4)19(3)10-11-23(22)26/h5-11,14,17-18H,12-13,15-16H2,1-4H3