5AI

alpha-D-glucopyranosyl 1,3,4-trisphosphate

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

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count5
Bond Count39
Aromatic Bond Count0
2D diagram of 5AI
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Chemical Component Summary

Namealpha-D-glucopyranosyl 1,3,4-trisphosphate
Synonyms[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
FormulaC6 H15 O15 P3
Molecular Weight420.096
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[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(O1)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[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](O1)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChIInChI1.06 InChI=1S/C6H15O15P3/c7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4-,5-,6-/m1/s1
InChIKeyInChI1.06 IXJMLEYTDGNHLU-QZABAPFNSA-N

Related Resource References

Resource NameReference
PubChem 155556054
ChEMBL CHEMBL4595602