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

Systemtic Name: 3,7-dimethyl-8-nitro-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-nitro-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-nitro-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3,7-dimethyl-8-nitro-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3,7-dimethyl-8-nitro-1-propargyl-xanthine Formula: C10H9N5O4 MolecularWeight: 263.20956

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)N(C2=O)CC#C)C

Isomeric SMILES

CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)N(C2=O)CC#C)C

InChI

InChI=1S/C10H9N5O4/c1-4-5-14-8(16)6-7(13(3)10(14)17)11-9(12(6)2)15(18)19/h1H,5H2,2-3H3