[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C6H12O9S — CID 46186722

IUPAC[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1C(O)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12O9S/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6?/m1/s1
InChIKeyMOGKHCGKIJXABF-YIDFTEPTSA-N
MW260.22 g/mol
LogP-3.39
Rot. Bonds3

About [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 46186722) has the molecular formula C6H12O9S and a molecular weight of 260.22 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
PubChem CID46186722
Molecular FormulaC6H12O9S
Molecular Weight260.22 g/mol
Exact Mass260.02
IUPAC Name[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1C(O)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12O9S/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6?/m1/s1
InChIKeyMOGKHCGKIJXABF-YIDFTEPTSA-N
XLogP-3.39
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-3.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 101221166
[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid
CID 3065153
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
CID 3035534
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
[(2R,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 163162699
[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 78382942
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 91857142
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 46185937

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 46186722) is [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H]1C(O)O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The InChIKey is MOGKHCGKIJXABF-YIDFTEPTSA-N. The full InChI is InChI=1S/C6H12O9S/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6?/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 260.22 g/mol, XLogP of -3.39, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 46186722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).