KUN

(E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid

Created:2019-06-27
Last modified:  2023-04-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count51
Aromatic Bond Count6
2D diagram of KUN
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Chemical Component Summary

Name(E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1~{H}-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pentanedioic acid
FormulaC17 H18 F N7 O7
Molecular Weight451.366
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N
Canonical SMILESCACTVS3.385 NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c(cnc(c1F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N
InChIInChI1.06 InChI=1S/C17H18FN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,9H,1-2,4H2,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)/t9-/m0/s1
InChIKeyInChI1.06 ALGPVOJFIGPPPX-VIFPVBQESA-N

Related Resource References

Resource NameReference
PubChem 146197187