O81

(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

Created: 2019-06-18
Last modified:  2020-04-29

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count4
Bond Count59
Aromatic Bond Count0
2D diagram of O81
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate
FormulaC6 H19 O27 P7
Molecular Weight740.015
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OP(OP(OC1C(C(C(C(OP(O)(O)=O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)(O)=O)(O)=O
SMILESCACTVS3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.7C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILESCACTVS3.385 O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 [C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1
InChIKeyInChI1.03 UPHPWXPNZIOZJL-UOTPTPDRSA-N