sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C6H9NaO7 — CID 23664051

IUPACsodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1/t1-,2-,3-,4+,6?;/m1./s1
InChIKeyMSXHSNHNTORCAW-OVRDBETASA-M
MW216.12 g/mol
LogP-7.46
Rot. Bonds1

About sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 23664051) has the molecular formula C6H9NaO7 and a molecular weight of 216.12 g/mol. Its IUPAC name is sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID23664051
Molecular FormulaC6H9NaO7
Molecular Weight216.12 g/mol
Exact Mass216.02
IUPAC Namesodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1/t1-,2-,3-,4+,6?;/m1./s1
InChIKeyMSXHSNHNTORCAW-OVRDBETASA-M
XLogP-7.46
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 5-7.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 91170856
trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
CID 169441006
(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate
CID 154586187
disodium;(2S,3S)-oxirane-2,3-dicarboxylate
CID 100992139
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 23664051) is sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is O=C([O-])[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is MSXHSNHNTORCAW-OVRDBETASA-M. The full InChI is InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1/t1-,2-,3-,4+,6?;/m1./s1.
What are the key properties of sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 216.12 g/mol, XLogP of -7.46, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 23664051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).