UNR

3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium

Created:	2011-05-12
Last modified:	2011-06-04

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1 entries where UNR is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	32
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

2D diagram of UNR

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Chemical Component Summary
Name	3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium
Systematic Name (OpenEye OEToolkits)	[2-(1-methylpyridin-1-ium-3-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic acid
Formula	C₈ H₁₄ N O₇ P₂
Molecular Weight	298.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(O)(P(=O)(O)O)Cc1ccc[n+](c1)C
SMILES	CACTVS	3.370	C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
SMILES	OpenEye OEToolkits	1.7.2	C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.370	C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.2	C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1
InChIKey	InChI	1.03	BBNRLGQPSIXFHZ-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
Pharos	CHEMBL99553
PubChem	9847474
ChEMBL	CHEMBL99553

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