9MR

(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside

Created:	2007-02-26
Last modified:	2020-07-17

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5 entries where 9MR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	8
Bond Count	45
Aromatic Bond Count	0

2D diagram of 9MR

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Chemical Component Summary
Name	(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside
Synonyms	CELLOBIOSE-LIKE ISOFAGOMINE; (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucoside; (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl D-glucoside; (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl glucoside
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₁₂ H₂₃ N O₈
Molecular Weight	309.313
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(C1C(O)CNCC1CO)C2OC(C(O)C(O)C2O)CO
SMILES	CACTVS	3.341	OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)O)O)O)CO
Canonical SMILES	CACTVS	3.341	OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
InChI	InChI	1.03	InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1
InChIKey	InChI	1.03	LEOSSOWHBSKZSO-WUYFHPBOSA-N

Related Resource References

Resource Name	Reference
PubChem	5288612

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