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

C8H15NO9S — CID 143948019

IUPAC[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCC(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1N
InChIInChI=1S/C8H15NO9S/c1-3(11)8(13)7(9)6(18-19(14,15)16)5(12)4(2-10)17-8/h4-7,10,12-13H,2,9H2,1H3,(H,14,15,16)/t4-,5+,6+,7-,8?/m1/s1
InChIKeyJZZWXECRFHAUDL-XLSKCSLXSA-N
MW301.27 g/mol
LogP-3.47
Rot. Bonds4

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

[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 143948019) has the molecular formula C8H15NO9S and a molecular weight of 301.27 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID143948019
Molecular FormulaC8H15NO9S
Molecular Weight301.27 g/mol
Exact Mass301.05
IUPAC Name[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCC(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1N
InChIInChI=1S/C8H15NO9S/c1-3(11)8(13)7(9)6(18-19(14,15)16)5(12)4(2-10)17-8/h4-7,10,12-13H,2,9H2,1H3,(H,14,15,16)/t4-,5+,6+,7-,8?/m1/s1
InChIKeyJZZWXECRFHAUDL-XLSKCSLXSA-N
XLogP-3.47
TPSA176.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-3.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
CID 154409546
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 141320695
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 57322958
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
CID 174190783
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 141416489
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 46185937
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
5-amino-2-(hydroxymethyl)-4-methoxy-6,6-dimethyloxan-3-ol
CID 59937976
tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 131739857

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 143948019) is [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CC(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1N.
What is the InChIKey of [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is JZZWXECRFHAUDL-XLSKCSLXSA-N. The full InChI is InChI=1S/C8H15NO9S/c1-3(11)8(13)7(9)6(18-19(14,15)16)5(12)4(2-10)17-8/h4-7,10,12-13H,2,9H2,1H3,(H,14,15,16)/t4-,5+,6+,7-,8?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 301.27 g/mol, XLogP of -3.47, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 143948019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).