8-(4-butanoylphenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

Systemtic Name: 8-(4-butanoylphenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 8-(4-butanoylphenoxy)-7-isopentyl-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-methylbutyl)-8-[4-(1-oxobutyl)phenoxy]purine-2,6-dione IUPAC Name: 8-(4-butanoylphenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-(4-butyrylphenoxy)-7-isoamyl-1,3-dimethyl-xanthine Formula: C22H28N4O4 MolecularWeight: 412.48212

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC=C(C=C1)OC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCCC(=O)C1=CC=C(C=C1)OC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H28N4O4/c1-6-7-17(27)15-8-10-16(11-9-15)30-21-23-19-18(26(21)13-12-14(2)3)20(28)25(5)22(29)24(19)4/h8-11,14H,6-7,12-13H2,1-5H3