6MB

4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

Created:2016-05-05
Last modified:  2016-08-10

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count17
2D diagram of 6MB
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Chemical Component Summary

Name4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)4-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-6-yl)methylamino]-~{N}-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
FormulaC18 H18 N8 O4 S
Molecular Weight442.452
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c12nc(cnc1N=C(NC2=O)N)CNc3ccc(cc3)S(Nc4onc(c4C)C)(=O)=O
SMILESCACTVS3.385Cc1noc(N[S](=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)c1C
SMILESOpenEye OEToolkits2.0.4Cc1c(noc1NS(=O)(=O)c2ccc(cc2)NCc3cnc4c(n3)C(=O)NC(=N4)N)C
Canonical SMILESCACTVS3.385 Cc1noc(N[S](=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)c1C
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1c(noc1NS(=O)(=O)c2ccc(cc2)NCc3cnc4c(n3)C(=O)NC(=N4)N)C
InChIInChI1.03 InChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
InChIKeyInChI1.03 JJZFSJXETRBCPR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 135567184, 121488112
ChEMBL CHEMBL3828532