XID

(1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]

Created:2023-11-02
Last modified:  2023-11-15

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count6
Bond Count44
Aromatic Bond Count0
2D diagram of XID

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Chemical Component Summary

Name(1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
Systematic Name (OpenEye OEToolkits)[(1~{S},2~{R},3~{R},4~{S},5~{R},6~{R})-2,3-bis(oxidanyl)-4,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate
FormulaC6 H16 O18 P4
Molecular Weight500.075
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OP(=O)(O)OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
SMILESCACTVS3.385O[CH]1[CH](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 OEToolkits2.0.7C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Canonical SMILESCACTVS3.385 O[C@@H]1[C@@H](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 OEToolkits2.0.7 [C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChIInChI1.06 InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m1/s1
InChIKeyInChI1.06 MRVYFOANPDTYBY-DSMIOISRSA-N

Related Resource References

Resource NameReference
PubChem 10839093