4WZ

{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)

Created: 2015-06-15
Last modified:  2015-07-22

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count68
Aromatic Bond Count0
2D diagram of 4WZ
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Chemical Component Summary

Name{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)[oxidanyl-[(1R,3S,4S,6S)-3-[oxidanyl(phosphonomethyl)phosphoryl]oxy-2,4,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid
FormulaC8 H24 O28 P8
Molecular Weight816.049
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C(C(C(C(C1OP(O)(O)=O)OP(O)(=O)O)OP(O)(O)=O)OP(CP(=O)(O)O)(O)=O)OP(O)(O)=O)OP(O)(=O)CP(O)(=O)O
SMILESCACTVS3.385O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)C[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILESOpenEye OEToolkits1.9.2C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O
Canonical SMILESCACTVS3.385 O[P](O)(=O)C[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)[C@@H](O[P](O)(=O)C[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C(P(=O)(O)O)P(=O)(O)O[C@@H]1[C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C8H24O28P8/c9-37(10,11)1-39(15,16)31-3-5(33-41(19,20)21)4(32-40(17,18)2-38(12,13)14)7(35-43(25,26)27)8(36-44(28,29)30)6(3)34-42(22,23)24/h3-8H,1-2H2,(H,15,16)(H,17,18)(H2,9,10,11)(H2,12,13,14)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t3-,4+,5-,6-,7-,8-/m0/s1
InChIKeyInChI1.03 WDYISGXURTYYJP-ZDJZFTHGSA-N