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

Systemtic Name: 3-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1-prop-2-ynyl-7H-purine-2,6-dione Openeye Name: 3-methyl-8-[(E)-2-(3-nitrophenyl)vinyl]-1-prop-2-ynyl-7H-purine-2,6-dione CAS Name: 3-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1-prop-2-ynyl-7H-purine-2,6-dione IUPAC Name: 3-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1-prop-2-ynyl-7H-purine-2,6-dione Traditional Name: 3-methyl-8-[(E)-2-(3-nitrophenyl)vinyl]-1-propargyl-7H-purine-2,6-quinone Formula: C17H13N5O4 MolecularWeight: 351.31622

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC#C)NC(=N2)C=CC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC#C)NC(=N2)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H13N5O4/c1-3-9-21-16(23)14-15(20(2)17(21)24)19-13(18-14)8-7-11-5-4-6-12(10-11)22(25)26/h1,4-8,10H,9H2,2H3,(H,18,19)/b8-7+