3,7-dimethyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1-prop-2-ynyl-purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-[(E)-2-(3-nitrophenyl)vinyl]-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3,7-dimethyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3,7-dimethyl-8-[(E)-2-(3-nitrophenyl)vinyl]-1-propargyl-xanthine Formula: C18H15N5O4 MolecularWeight: 365.3428

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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+](=O)[O-]

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H15N5O4/c1-4-10-22-17(24)15-16(21(3)18(22)25)19-14(20(15)2)9-8-12-6-5-7-13(11-12)23(26)27/h1,5-9,11H,10H2,2-3H3/b9-8+