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

C8H15NO9S — CID 57322958

IUPAC[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCC(=O)N[C@@]1(O)C[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H15NO9S/c1-4(11)9-8(13)2-5(18-19(14,15)16)7(12)6(3-10)17-8/h5-7,10,12-13H,2-3H2,1H3,(H,9,11)(H,14,15,16)/t5-,6+,7-,8+/m0/s1
InChIKeyGXHACIHKSCNRPO-FKSUSPILSA-N
MW301.27 g/mol
LogP-2.90
Rot. Bonds4

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

[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 57322958) has the molecular formula C8H15NO9S and a molecular weight of 301.27 g/mol. Its IUPAC name is [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID57322958
Molecular FormulaC8H15NO9S
Molecular Weight301.27 g/mol
Exact Mass301.05
IUPAC Name[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCC(=O)N[C@@]1(O)C[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C8H15NO9S/c1-4(11)9-8(13)2-5(18-19(14,15)16)7(12)6(3-10)17-8/h5-7,10,12-13H,2-3H2,1H3,(H,9,11)(H,14,15,16)/t5-,6+,7-,8+/m0/s1
InChIKeyGXHACIHKSCNRPO-FKSUSPILSA-N
XLogP-2.90
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4R,5S,6R)-2,5-dihydroxy-2-[(2-hydroxyacetyl)amino]-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 172708521
sulfuric acid;N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 141457173
[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 143948019
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 141320695
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 175973159
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 46185937
[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
CID 154409546
[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
CID 174190783
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
N-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 54288562
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
CID 166033866

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 57322958) is [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CC(=O)N[C@@]1(O)C[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is GXHACIHKSCNRPO-FKSUSPILSA-N. The full InChI is InChI=1S/C8H15NO9S/c1-4(11)9-8(13)2-5(18-19(14,15)16)7(12)6(3-10)17-8/h5-7,10,12-13H,2-3H2,1H3,(H,9,11)(H,14,15,16)/t5-,6+,7-,8+/m0/s1.
What are the key properties of [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 301.27 g/mol, XLogP of -2.90, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 57322958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).