69I

beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate

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

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1 entries where 69I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	5
Bond Count	42
Aromatic Bond Count	0

2D diagram of 69I

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Chemical Component Summary
Name	beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate
Synonyms	[(2S,3S,4R,5R,6R)-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]methyl dihydrogen phosphate
Formula	C₇ H₁₇ O₁₅ P₃
Molecular Weight	434.122
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C(C(C(C(O1)COP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)COP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI	InChI	1.06	InChI=1S/C7H17O15P3/c8-1-3-6(21-24(13,14)15)7(22-25(16,17)18)5(9)4(20-3)2-19-23(10,11)12/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t3-,4+,5+,6-,7-/m1/s1
InChIKey	InChI	1.06	OTRMZOXLRJYKRS-VOQCIKJUSA-N

Related Resource References

Resource Name	Reference
PubChem	10574820
ChEMBL	CHEMBL383659

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.