[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate

C6H11NO11S2-2 — CID 171149395

IUPAC[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])N[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyAJBMJMMLWNUEAC-QZABAPFNSA-L
MW337.28 g/mol
LogP-4.68
Rot. Bonds5

About [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate

[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate (PubChem CID 171149395) has the molecular formula C6H11NO11S2-2 and a molecular weight of 337.28 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate
PubChem CID171149395
Molecular FormulaC6H11NO11S2-2
Molecular Weight337.28 g/mol
Exact Mass336.98
IUPAC Name[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])N[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyAJBMJMMLWNUEAC-QZABAPFNSA-L
XLogP-4.68
TPSA205.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 5-4.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate with MolForge

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Related Compounds

sodium N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate
CID 56923620
disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
CID 10430079
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 46185937
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 174538730
disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 172641760
(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
CID 129011033
[(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,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
sodium;hydride;[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid
CID 175673129
[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
CID 162537270

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate?
The IUPAC name of [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate (CID 171149395) is [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate is O=S(=O)([O-])N[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate?
The InChIKey is AJBMJMMLWNUEAC-QZABAPFNSA-L. The full InChI is InChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate?
[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate has a molecular weight of 337.28 g/mol, XLogP of -4.68, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(sulfonatoamino)oxan-4-yl] sulfate is sourced from PubChem (CID 171149395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).