sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate

C6H9NaO10S — CID 153280733

IUPACsodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate
SMILESO=C(O)[C@@H]1O[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C6H10O10S.Na/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10;/h1-4,6-8,11H,(H,9,10)(H,12,13,14);/q;+1/p-1/t1-,2-,3+,4+,6+;/m0./s1
InChIKeyCQHWKZDBLPZZAK-UXFYZXHVSA-M
MW296.19 g/mol
LogP-6.64
Rot. Bonds3

About sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate

sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate (PubChem CID 153280733) has the molecular formula C6H9NaO10S and a molecular weight of 296.19 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate
PubChem CID153280733
Molecular FormulaC6H9NaO10S
Molecular Weight296.19 g/mol
Exact Mass295.98
IUPAC Namesodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate
SMILESO=C(O)[C@@H]1O[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C6H10O10S.Na/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10;/h1-4,6-8,11H,(H,9,10)(H,12,13,14);/q;+1/p-1/t1-,2-,3+,4+,6+;/m0./s1
InChIKeyCQHWKZDBLPZZAK-UXFYZXHVSA-M
XLogP-6.64
TPSA173.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 5-6.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

3,4,6-trihydroxy-5-iodooxyoxane-2-carboxylic acid
CID 163431274
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid
CID 175717862
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxane-2-carboxylic acid
CID 175954737
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
CID 10430079
(2S,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 91848298
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate?
The IUPAC name of sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate (CID 153280733) is sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate.
What is the SMILES notation for sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate?
The canonical SMILES for sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate is O=C(O)[C@@H]1O[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate?
The InChIKey is CQHWKZDBLPZZAK-UXFYZXHVSA-M. The full InChI is InChI=1S/C6H10O10S.Na/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10;/h1-4,6-8,11H,(H,9,10)(H,12,13,14);/q;+1/p-1/t1-,2-,3+,4+,6+;/m0./s1.
What are the key properties of sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate?
sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate has a molecular weight of 296.19 g/mol, XLogP of -6.64, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3R,4S,5S,6R)-6-carboxy-2,4,5-trihydroxyoxan-3-yl] sulfate is sourced from PubChem (CID 153280733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).