KDJ

(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid

Created: 2018-11-26
Last modified:  2019-08-21

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count4
Bond Count60
Aromatic Bond Count0
2D diagram of KDJ
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Chemical Component Summary

Name(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid
Systematic Name (OpenEye OEToolkits)[1,1-bis(fluoranyl)-2-oxidanylidene-2-[[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl]amino]ethyl]phosphonic acid
FormulaC8 H19 F2 N O24 P6
Molecular Weight737.068
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N(C(C(P(O)(O)=O)(F)F)=O)C1C(C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OP(O)(=O)O)OP(O)(O)=O
SMILESCACTVS3.385O[P](O)(=O)O[CH]1[CH](NC(=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.6C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)NC(=O)C(F)(F)P(=O)(O)O
Canonical SMILESCACTVS3.385 O[P](O)(=O)O[C@H]1[C@H](NC(=O)C(F)(F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 [C@H]1([C@H](C([C@H]([C@@H](C1NC(=O)C(F)(F)P(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C8H19F2NO24P6/c9-8(10,36(13,14)15)7(12)11-1-2(31-37(16,17)18)4(33-39(22,23)24)6(35-41(28,29)30)5(34-40(25,26)27)3(1)32-38(19,20)21/h1-6H,(H,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t1-,2-,3+,4+,5-,6+
InChIKeyInChI1.03 XBHZOGSBYRIXJA-QWBQGLJISA-N