3,7-dimethyl-8-(2-phenylethynyl)-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-(2-phenylethynyl)-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-(2-phenylethynyl)-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-(2-phenylethynyl)-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3,7-dimethyl-8-(2-phenylethynyl)-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3,7-dimethyl-8-(2-phenylethynyl)-1-propargyl-xanthine Formula: C18H14N4O2 MolecularWeight: 318.32936

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC=CC=C3

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC=CC=C3

InChI

InChI=1S/C18H14N4O2/c1-4-12-22-17(23)15-16(21(3)18(22)24)19-14(20(15)2)11-10-13-8-6-5-7-9-13/h1,5-9H,12H2,2-3H3