75I

DL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate

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

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count6
Bond Count42
Aromatic Bond Count0
2D diagram of 75I
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Chemical Component Summary

NameDL-6-deoxy-6-hydroxy-methyl-scyllo-inositol 1,2,4-trisphosphate
Synonyms[(1R,2S,3S,4R,5S,6R)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
FormulaC7 H17 O15 P3
Molecular Weight434.122
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=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)O
Canonical SMILESCACTVS3.385 OC[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=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)O
InChIInChI1.06 InChI=1S/C7H17O15P3/c8-1-2-3(9)6(21-24(14,15)16)4(10)7(22-25(17,18)19)5(2)20-23(11,12)13/h2-10H,1H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t2-,3-,4-,5+,6+,7+/m0/s1
InChIKeyInChI1.06 QCSGZYRCELECJV-YQHQLQMSSA-N

Related Resource References

Resource NameReference
PubChem 102330819