6-methyl-5-[(5-nitro-2-oxidanyl-phenyl)methyl]-2-pentylsulfanyl-1H-pyrimidin-4-one

Systemtic Name: 6-methyl-5-[(5-nitro-2-oxidanyl-phenyl)methyl]-2-pentylsulfanyl-1H-pyrimidin-4-one Openeye Name: 5-[(2-hydroxy-5-nitro-phenyl)methyl]-6-methyl-2-pentylsulfanyl-1H-pyrimidin-4-one CAS Name: 5-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-2-(pentylthio)-1H-pyrimidin-4-one IUPAC Name: 5-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-2-pentylsulfanyl-1H-pyrimidin-4-one Traditional Name: 2-(amylthio)-5-(2-hydroxy-5-nitro-benzyl)-6-methyl-1H-pyrimidin-4-one Formula: C17H21N3O4S MolecularWeight: 363.43134

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC(=O)C(=C(N1)C)CC2=C(C=CC(=C2)[N+](=O)[O-])O

Isomeric SMILES

CCCCCSC1=NC(=O)C(=C(N1)C)CC2=C(C=CC(=C2)[N+](=O)[O-])O

InChI

InChI=1S/C17H21N3O4S/c1-3-4-5-8-25-17-18-11(2)14(16(22)19-17)10-12-9-13(20(23)24)6-7-15(12)21/h6-7,9,21H,3-5,8,10H2,1-2H3,(H,18,19,22)