8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(3-oxidanylidenepentyl)-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(3-oxidanylidenepentyl)-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(3-oxopentyl)-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(3-oxopentyl)-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(3-oxopentyl)-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(3-ketopentyl)-7-methyl-1-propargyl-xanthine Formula: C24H24N4O5 MolecularWeight: 448.47116

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

Isomeric SMILES

CCC(=O)CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC(=C(C=C3)OC)OC)C

InChI

InChI=1S/C24H24N4O5/c1-6-13-28-23(30)21-22(27(24(28)31)14-12-17(29)7-2)25-20(26(21)3)11-9-16-8-10-18(32-4)19(15-16)33-5/h1,8,10,15H,7,12-14H2,2-5H3