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

Systemtic Name: 7-(3-methylbutyl)-1-[(7-methyl-2-oxidanylidene-6-propan-2-yl-chromen-4-yl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[(6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-1-[(7-methyl-2-oxo-6-propan-2-yl-1-benzopyran-4-yl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[(6-isopropyl-2-keto-7-methyl-chromen-4-yl)methyl]xanthine Formula: C31H34N4O4 MolecularWeight: 526.62606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)CN3C(=O)C4=C(N=CN4CCC(C)C)N(C3=O)CC5=CC=CC=C5)C(C)C

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)CN3C(=O)C4=C(N=CN4CCC(C)C)N(C3=O)CC5=CC=CC=C5)C(C)C

InChI

InChI=1S/C31H34N4O4/c1-19(2)11-12-33-18-32-29-28(33)30(37)35(31(38)34(29)16-22-9-7-6-8-10-22)17-23-14-27(36)39-26-13-21(5)24(20(3)4)15-25(23)26/h6-10,13-15,18-20H,11-12,16-17H2,1-5H3