I8P

(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]

Created: 2011-08-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count4
Bond Count64
Aromatic Bond Count0
2D diagram of I8P
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Chemical Component Summary

Name(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
Synonyms1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphosphate
Systematic Name (OpenEye OEToolkits)[(1R,3S,4R,6R)-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
FormulaC6 H20 O30 P8
Molecular Weight819.995
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O
SMILESCACTVS3.370O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILESOpenEye OEToolkits1.7.2C1(C(C(C(C(C1OP(=O)(O)O)OP(=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
Canonical SMILESCACTVS3.370 O[P](O)(=O)O[C@H]1[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](O[P](O)(=O)O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 [C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(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 HHQOOERQSFJGEP-SLWYWOEDSA-N