7I8

DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate

Created: 2023-07-12
Last modified:  2024-02-28

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count6
Bond Count47
Aromatic Bond Count0
2D diagram of 7I8
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Chemical Component Summary

NameDL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate
Synonyms[(1R,2S,3R,4S,5S,6R)-2,4-bis(oxidanyl)-3,6-diphosphonooxy-5-(phosphonooxymethyl)cyclohexyl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-2,4-bis(oxidanyl)-3,6-diphosphonooxy-5-(phosphonooxymethyl)cyclohexyl] dihydrogen phosphate
FormulaC7 H18 O18 P4
Molecular Weight514.102
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O
Canonical SMILESCACTVS3.385 O[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O
InChIInChI1.06 InChI=1S/C7H18O18P4/c8-3-2(1-22-26(10,11)12)5(23-27(13,14)15)7(25-29(19,20)21)4(9)6(3)24-28(16,17)18/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/t2-,3-,4-,5+,6+,7+/m0/s1
InChIKeyInChI1.06 BQHPCPJMCBCUNO-YQHQLQMSSA-N

Related Resource References

Resource NameReference
PubChem 170838589