2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyrimidine-4,6-diamine

Systemtic Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyrimidine-4,6-diamine Openeye Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyrimidine-4,6-diamine CAS Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]pyrimidine-4,6-diamine IUPAC Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyrimidine-4,6-diamine Traditional Name: [6-amino-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]pyrimidin-4-yl]amine Formula: C13H13N5O4S MolecularWeight: 335.33842

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)CSC3=NC(=CC(=N3)N)N)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)CSC3=NC(=CC(=N3)N)N)[N+](=O)[O-]

InChI

InChI=1S/C13H13N5O4S/c14-10-3-11(15)17-13(16-10)23-5-8-2-9(18(19)20)1-7-4-21-6-22-12(7)8/h1-3H,4-6H2,(H4,14,15,16,17)