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

Systemtic Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(1,3-benzodioxol-5-yl)ethynyl]-3-ethyl-7-methyl-1-propargyl-xanthine Formula: C20H16N4O4 MolecularWeight: 376.36544

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)C#CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C20H16N4O4/c1-4-10-24-19(25)17-18(23(5-2)20(24)26)21-16(22(17)3)9-7-13-6-8-14-15(11-13)28-12-27-14/h1,6,8,11H,5,10,12H2,2-3H3