XLR

1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol

Created:2022-11-29
Last modified:  2023-12-06

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count3
Bond Count32
Aromatic Bond Count0
2D diagram of XLR

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Chemical Component Summary

Name1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
Systematic Name (OpenEye OEToolkits)[(3~{R},4~{R},5~{S})-1,1-bis(fluoranyl)-6-[methanoyl(oxidanyl)amino]-3,4,5-tris(oxidanyl)hexyl]phosphonic acid
FormulaC7 H14 F2 N O8 P
Molecular Weight309.159
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(CC(O)C(O)C(O)CN(O)C=O)P(=O)(O)O
SMILESCACTVS3.385O[CH](CN(O)C=O)[CH](O)[CH](O)CC(F)(F)[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.7C(C(C(C(CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O
Canonical SMILESCACTVS3.385 O[C@@H](CN(O)C=O)[C@H](O)[C@H](O)CC(F)(F)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@H]([C@H]([C@H](CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O
InChIInChI1.06 InChI=1S/C7H14F2NO8P/c8-7(9,19(16,17)18)1-4(12)6(14)5(13)2-10(15)3-11/h3-6,12-15H,1-2H2,(H2,16,17,18)/t4-,5+,6-/m1/s1
InChIKeyInChI1.06 JNDAAKGDFVOUBF-NGJCXOISSA-N

Related Resource References

Resource NameReference
PubChem 118433522