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

C9H17NaO11S — CID 101042125

IUPACsodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
SMILESO=S(=O)([O-])OC[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C9H18O11S.Na/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(20-9)3-19-21(15,16)17;/h4-14H,1-3H2,(H,15,16,17);/q;+1/p-1/t4-,5-,6-,7+,8-,9+;/m1./s1
InChIKeyFUEMRCROEJTSPX-CWWFDSDNSA-M
MW356.28 g/mol
LogP-7.36
Rot. Bonds7

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

sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate (PubChem CID 101042125) has the molecular formula C9H17NaO11S and a molecular weight of 356.28 g/mol. Its IUPAC name is sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate.

Molecular Properties

Compound Namesodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
PubChem CID101042125
Molecular FormulaC9H17NaO11S
Molecular Weight356.28 g/mol
Exact Mass356.04
IUPAC Namesodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
SMILESO=S(=O)([O-])OC[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C9H18O11S.Na/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(20-9)3-19-21(15,16)17;/h4-14H,1-3H2,(H,15,16,17);/q;+1/p-1/t4-,5-,6-,7+,8-,9+;/m1./s1
InChIKeyFUEMRCROEJTSPX-CWWFDSDNSA-M
XLogP-7.36
TPSA186.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.28
LogP ≤ 5-7.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxan-2-yl]methyl sulfate
CID 102418618
(2R,3S,5R)-2-(2,3-dihydroxypropoxy)-5-methyloxolane-3,4-diol
CID 121291371
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849321
(2S,4S,5R)-2-[(3R,4R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90926336
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102208394
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91856976
(2R,3R,4S,5S)-2-(2,3-dihydroxypropoxy)-5-(dimethylarsinothioylmethyl)oxolane-3,4-diol
CID 101356821
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-(2,3-dihydroxypropoxy)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850061
[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 91859915

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
The IUPAC name of sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate (CID 101042125) is sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate.
What is the SMILES notation for sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
The canonical SMILES for sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate is O=S(=O)([O-])OC[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
The InChIKey is FUEMRCROEJTSPX-CWWFDSDNSA-M. The full InChI is InChI=1S/C9H18O11S.Na/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(20-9)3-19-21(15,16)17;/h4-14H,1-3H2,(H,15,16,17);/q;+1/p-1/t4-,5-,6-,7+,8-,9+;/m1./s1.
What are the key properties of sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?
sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate has a molecular weight of 356.28 g/mol, XLogP of -7.36, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 101042125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).