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J90

Summary
Name:4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Synonyms:4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide
Formula:C11 H11 N5 O5 S
Formal charge:0
Formula weight:325.301 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide
OpenEye OEToolkits1.7.04-[[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=[N+]([O-])C1=C(N=CNC1=O)NCc2ccc(cc2)S(=O)(=O)N
SMILES_CANONICALCACTVS3.370N[S](=O)(=O)c1ccc(CNC2=C(C(=O)NC=N2)[N+]([O-])=O)cc1
SMILESCACTVS3.370N[S](=O)(=O)c1ccc(CNC2=C(C(=O)NC=N2)[N+]([O-])=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(ccc1CNC2=C(C(=O)NC=N2)[N+](=O)[O-])S(=O)(=O)N
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1CNC2=C(C(=O)NC=N2)[N+](=O)[O-])S(=O)(=O)N
InChIInChI1.03InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
InChIKeyInChI1.03OFSBPMITNGFAFH-UHFFFAOYSA-N

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PDB entries from 2024-07-10

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