1-[3-nitro-4,5-bis(oxidanyl)phenyl]-3-pyrimidin-2-ylsulfanyl-propan-1-one

Systemtic Name: 1-[3-nitro-4,5-bis(oxidanyl)phenyl]-3-pyrimidin-2-ylsulfanyl-propan-1-one Openeye Name: 1-(3,4-dihydroxy-5-nitro-phenyl)-3-pyrimidin-2-ylsulfanyl-propan-1-one CAS Name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-(2-pyrimidinylthio)-1-propanone IUPAC Name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-pyrimidin-2-ylsulfanylpropan-1-one Traditional Name: 1-(3,4-dihydroxy-5-nitro-phenyl)-3-(2-pyrimidylthio)propan-1-one Formula: C13H11N3O5S MolecularWeight: 321.30854

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(N=C1)SCCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CN=C(N=C1)SCCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H11N3O5S/c17-10(2-5-22-13-14-3-1-4-15-13)8-6-9(16(20)21)12(19)11(18)7-8/h1,3-4,6-7,18-19H,2,5H2