3,7-dimethyl-8-phenyl-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-phenyl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-phenyl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-phenyl-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3,7-dimethyl-8-phenyl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3,7-dimethyl-8-phenyl-1-propargyl-xanthine Formula: C16H14N4O2 MolecularWeight: 294.30796

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1C3=CC=CC=C3)N(C(=O)N(C2=O)CC#C)C

Isomeric SMILES

CN1C2=C(N=C1C3=CC=CC=C3)N(C(=O)N(C2=O)CC#C)C

InChI

InChI=1S/C16H14N4O2/c1-4-10-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)11-8-6-5-7-9-11/h1,5-9H,10H2,2-3H3