8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(1,2-oxazol-5-ylmethyl)-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(1,2-oxazol-5-ylmethyl)-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(isoxazol-5-ylmethyl)-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(5-isoxazolylmethyl)-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-7-methyl-3-(1,2-oxazol-5-ylmethyl)-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-(isoxazol-5-ylmethyl)-7-methyl-1-propargyl-xanthine Formula: C23H19N5O5 MolecularWeight: 445.42746

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=NO3)CC#C)C#CC4=CC(=C(C=C4)OC)OC

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=NO3)CC#C)C#CC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C23H19N5O5/c1-5-12-27-22(29)20-21(28(23(27)30)14-16-10-11-24-33-16)25-19(26(20)2)9-7-15-6-8-17(31-3)18(13-15)32-4/h1,6,8,10-11,13H,12,14H2,2-4H3