[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate

C8H15NO9S — CID 174190783

IUPAC[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]1N
InChIInChI=1S/C8H15NO9S/c1-3(11)16-8-5(9)6(12)7(4(2-10)17-8)18-19(13,14)15/h4-8,10,12H,2,9H2,1H3,(H,13,14,15)/t4-,5-,6-,7+,8?/m1/s1
InChIKeySSEAYPNAZHCHPL-IYWGXSQHSA-N
MW301.27 g/mol
LogP-2.86
Rot. Bonds4

About [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate

[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate (PubChem CID 174190783) has the molecular formula C8H15NO9S and a molecular weight of 301.27 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
PubChem CID174190783
Molecular FormulaC8H15NO9S
Molecular Weight301.27 g/mol
Exact Mass301.05
IUPAC Name[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]1N
InChIInChI=1S/C8H15NO9S/c1-3(11)16-8-5(9)6(12)7(4(2-10)17-8)18-19(13,14)15/h4-8,10,12H,2,9H2,1H3,(H,13,14,15)/t4-,5-,6-,7+,8?/m1/s1
InChIKeySSEAYPNAZHCHPL-IYWGXSQHSA-N
XLogP-2.86
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-2.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl] acetate
CID 174920003
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 174812215
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-hydroxypropanoic acid
CID 174924869
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 174926111
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;2-amino-3-hydroxypropanoic acid
CID 175147018
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 175973159
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate (CID 174190783) is [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate is CC(=O)OC1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]1N.
What is the InChIKey of [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate?
The InChIKey is SSEAYPNAZHCHPL-IYWGXSQHSA-N. The full InChI is InChI=1S/C8H15NO9S/c1-3(11)16-8-5(9)6(12)7(4(2-10)17-8)18-19(13,14)15/h4-8,10,12H,2,9H2,1H3,(H,13,14,15)/t4-,5-,6-,7+,8?/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate?
[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate has a molecular weight of 301.27 g/mol, XLogP of -2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate is sourced from PubChem (CID 174190783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).