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

Systemtic Name: 8-[2-(3-aminophenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 8-[2-(3-aminophenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 8-[2-(3-aminophenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 8-[2-(3-aminophenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 8-[2-(3-aminophenyl)ethynyl]-3,7-dimethyl-1-propargyl-xanthine Formula: C18H15N5O2 MolecularWeight: 333.344

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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)N

Isomeric SMILES

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

InChI

InChI=1S/C18H15N5O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h1,5-7,11H,10,19H2,2-3H3