ZNU

(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]

Created: 2023-06-29
Last modified:  2023-11-15

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count4
Bond Count49
Aromatic Bond Count0
2D diagram of ZNU
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Chemical Component Summary

Name(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Synonymsmyo-(1OH)IP5
Systematic Name (OpenEye OEToolkits)[(1~{R},2~{S},4~{S},5~{S})-3-oxidanyl-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate
FormulaC6 H17 O21 P5
Molecular Weight580.055
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
SMILESCACTVS3.385O[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)=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)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 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)=O)[C@H]1O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 [C@H]1([C@H](C([C@H]([C@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChIInChI1.06 InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m0/s1
InChIKeyInChI1.06 CTPQAXVNYGZUAJ-CNWJWELYSA-N