[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate

C8H14NO8S- — CID 58596071

IUPAC[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate
SMILESCC(=O)NC1COC(CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O
InChIInChI=1S/C8H15NO8S/c1-4(11)9-5-3-16-6(2-10)8(7(5)12)17-18(13,14)15/h5-8,10,12H,2-3H2,1H3,(H,9,11)(H,13,14,15)/p-1/t5?,6?,7-,8+/m1/s1
InChIKeyYCRGAIIIPLSUQB-CRYROECRSA-M
MW284.27 g/mol
LogP-2.91
Rot. Bonds4

About [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate

[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate (PubChem CID 58596071) has the molecular formula C8H14NO8S- and a molecular weight of 284.27 g/mol. Its IUPAC name is [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Name[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate
PubChem CID58596071
Molecular FormulaC8H14NO8S-
Molecular Weight284.27 g/mol
Exact Mass284.04
IUPAC Name[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate
SMILESCC(=O)NC1COC(CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O
InChIInChI=1S/C8H15NO8S/c1-4(11)9-5-3-16-6(2-10)8(7(5)12)17-18(13,14)15/h5-8,10,12H,2-3H2,1H3,(H,9,11)(H,13,14,15)/p-1/t5?,6?,7-,8+/m1/s1
InChIKeyYCRGAIIIPLSUQB-CRYROECRSA-M
XLogP-2.91
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-2.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methoxymethane
CID 155732259
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;hydron
CID 155817620
N-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 146475620
N-[(3R,4R,5S,6R)-5-[[(2S,3R,6S)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 25147477
N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 5288292
N-[(3S,5S,6S)-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6S)-3-acetamido-5-[(2S,3R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130314740
[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl] sulfate
CID 58658706
(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol;methanesulfonic acid
CID 173247961
N-[(3S,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5288947
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 175973159
N-[(2R,3S,4S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 101213894
N-[(3S,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5288955

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?
The IUPAC name of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate (CID 58596071) is [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate is CC(=O)NC1COC(CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O.
What is the InChIKey of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?
The InChIKey is YCRGAIIIPLSUQB-CRYROECRSA-M. The full InChI is InChI=1S/C8H15NO8S/c1-4(11)9-5-3-16-6(2-10)8(7(5)12)17-18(13,14)15/h5-8,10,12H,2-3H2,1H3,(H,9,11)(H,13,14,15)/p-1/t5?,6?,7-,8+/m1/s1.
What are the key properties of [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate?
[(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate has a molecular weight of 284.27 g/mol, XLogP of -2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 58596071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).