8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,7-dimethyl-1-propargyl-xanthine Formula: C19H14N4O4 MolecularWeight: 362.33886

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C#CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C19H14N4O4/c1-4-9-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)8-6-12-5-7-13-14(10-12)27-11-26-13/h1,5,7,10H,9,11H2,2-3H3