sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate

C13H16NNaO8 — CID 154790014

IUPACsodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate
SMILES[2H]C([2H])([2H])n1ccc(=O)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1C.[Na+]
InChIInChI=1S/C13H17NO8.Na/c1-5-10(6(15)3-4-14(5)2)21-13-9(18)7(16)8(17)11(22-13)12(19)20;/h3-4,7-9,11,13,16-18H,1-2H3,(H,19,20);/q;+1/p-1/t7-,8-,9+,11-,13+;/m0./s1/i2D3;
InChIKeyRSDSURUFCMYVRL-KJHKVIQCSA-M
MW340.28 g/mol
LogP-6.37
Rot. Bonds4

About sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate (PubChem CID 154790014) has the molecular formula C13H16NNaO8 and a molecular weight of 340.28 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate
PubChem CID154790014
Molecular FormulaC13H16NNaO8
Molecular Weight340.28 g/mol
Exact Mass340.10
IUPAC Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate
SMILES[2H]C([2H])([2H])n1ccc(=O)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1C.[Na+]
InChIInChI=1S/C13H17NO8.Na/c1-5-10(6(15)3-4-14(5)2)21-13-9(18)7(16)8(17)11(22-13)12(19)20;/h3-4,7-9,11,13,16-18H,1-2H3,(H,19,20);/q;+1/p-1/t7-,8-,9+,11-,13+;/m0./s1/i2D3;
InChIKeyRSDSURUFCMYVRL-KJHKVIQCSA-M
XLogP-6.37
TPSA141.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 5-6.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1,2-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one
CID 44448096
DEFERIPRONE_met007
CID 75212953
Deferiprone 3-O-beta-D-Glucuronide
CID 10064278
1,2-Dimethyl-4-oxo-1,4-dihydropyridin-3-yl (5xi)-beta-L-lyxo-hexopyranosiduronic acid
CID 46781375
3-[4,5-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one
CID 135256945
1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one
CID 135256946
(2R,3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 93089976
(2S,3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 93089978
(2S,3S,4S,5R,6R)-6-[[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-diethyl-4H-pyridin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101066254
Deferiprone metabolite M3
CID 101623833
(2S,3S,4S,5R,6S)-6-[(1,2-diethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101623834
Deferiprone-d3 3-O-beta-D-Glucuronide (as ammonium salt)
CID 126969873

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate (CID 154790014) is sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate is [2H]C([2H])([2H])n1ccc(=O)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1C.[Na+].
What is the InChIKey of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate?
The InChIKey is RSDSURUFCMYVRL-KJHKVIQCSA-M. The full InChI is InChI=1S/C13H17NO8.Na/c1-5-10(6(15)3-4-14(5)2)21-13-9(18)7(16)8(17)11(22-13)12(19)20;/h3-4,7-9,11,13,16-18H,1-2H3,(H,19,20);/q;+1/p-1/t7-,8-,9+,11-,13+;/m0./s1/i2D3;.
What are the key properties of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate?
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate has a molecular weight of 340.28 g/mol, XLogP of -6.37, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-methyl-4-oxo-1-(trideuteriomethyl)-3-pyridinyl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 154790014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).