2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-propyl-pyrimidin-4-olate Openeye Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-propyl-pyrimidin-4-olate CAS Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-propylpyrimidin-4-olate Traditional Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-6-propyl-pyrimidin-4-olate Formula: C16H16N3O5S- MolecularWeight: 362.38034

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)[O-]

InChI

InChI=1S/C16H17N3O5S/c1-2-3-12-6-14(20)18-16(17-12)25-8-11-5-13(19(21)22)4-10-7-23-9-24-15(10)11/h4-6H,2-3,7-9H2,1H3,(H,17,18,20)/p-1