sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine

C13H12NNaO6 — CID 175851971

IUPACsodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine
SMILESC#Cc1cccnc1.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]
InChIInChI=1S/C7H5N.C6H8O6.Na/c1-2-7-4-3-5-8-6-7;7-1-2(8)5-3(9)4(10)6(11)12-5;/h1,3-6H;2,5,7-10H,1H2;/q;;+1/p-1/t;2-,5+;/m.0./s1
InChIKeyLKTGGIZCLKBTBJ-OHNFFSBGSA-M
MW301.23 g/mol
LogP-4.54
Rot. Bonds2

About sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine

sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine (PubChem CID 175851971) has the molecular formula C13H12NNaO6 and a molecular weight of 301.23 g/mol. Its IUPAC name is sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine.

Molecular Properties

Compound Namesodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine
PubChem CID175851971
Molecular FormulaC13H12NNaO6
Molecular Weight301.23 g/mol
Exact Mass301.06
IUPAC Namesodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine
SMILESC#Cc1cccnc1.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]
InChIInChI=1S/C7H5N.C6H8O6.Na/c1-2-7-4-3-5-8-6-7;7-1-2(8)5-3(9)4(10)6(11)12-5;/h1,3-6H;2,5,7-10H,1H2;/q;;+1/p-1/t;2-,5+;/m.0./s1
InChIKeyLKTGGIZCLKBTBJ-OHNFFSBGSA-M
XLogP-4.54
TPSA122.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 5-4.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 23683938
sodium;(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;hydrate
CID 23696296
antimony(3+);(2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;prop-2-yn-1-ol;trichloride
CID 173014999
ethane;3-ethynylpyridine
CID 143766952
2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 176549717
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
sodium;6-[[3-azidopropyl(dimethyl)silyl]oxy-dimethylsilyl]hexan-2-one;copper;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;6-[[dimethyl-[3-(4-phenyltriazol-1-yl)propyl]silyl]oxy-dimethylsilyl]hexan-2-one;ethynylbenzene;sulfuric acid;pentahydrate
CID 158593783
sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
CID 68752809
3-hydroxy-6-[hydroxy(pyridin-3-yl)methyl]-4-phenylpyran-2,5-dione
CID 101045482
(2R)-3-[(2-chlorophenyl)methoxy]-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2H-furan-5-one
CID 70535901
calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
CID 173070633
calcium;magnesium;zinc;tris(2-aminoacetic acid);tris(2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one)
CID 167659307

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine?
The IUPAC name of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine (CID 175851971) is sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine.
What is the SMILES notation for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine?
The canonical SMILES for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine is C#Cc1cccnc1.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+].
What is the InChIKey of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine?
The InChIKey is LKTGGIZCLKBTBJ-OHNFFSBGSA-M. The full InChI is InChI=1S/C7H5N.C6H8O6.Na/c1-2-7-4-3-5-8-6-7;7-1-2(8)5-3(9)4(10)6(11)12-5;/h1,3-6H;2,5,7-10H,1H2;/q;;+1/p-1/t;2-,5+;/m.0./s1.
What are the key properties of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine?
sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine has a molecular weight of 301.23 g/mol, XLogP of -4.54, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;3-ethynylpyridine is sourced from PubChem (CID 175851971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).