YCD

(4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid

Created:2021-02-17
Last modified:  2021-08-25

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count0
Bond Count46
Aromatic Bond Count12
2D diagram of YCD

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Chemical Component Summary

Name(4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]benzoic acid
FormulaC16 H18 F N2 O7 P
Molecular Weight400.295
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc1C)COP(=O)(O)O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(ccc2CF)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(ccc2CF)C(=O)O)O
InChIInChI1.03 InChI=1S/C16H18FN2O7P/c1-9-15(20)13(12(6-18-9)8-26-27(23,24)25)7-19-14-4-10(16(21)22)2-3-11(14)5-17/h2-4,6,19-20H,5,7-8H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyInChI1.03 MGRVCHMHEIIJND-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 156587359