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

C8H15NO12S2 — CID 154409546

IUPAC[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
SMILESCC(=O)C1(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]1N
InChIInChI=1S/C8H15NO12S2/c1-3(10)8(12)7(9)5(11)6(21-23(16,17)18)4(20-8)2-19-22(13,14)15/h4-7,11-12H,2,9H2,1H3,(H,13,14,15)(H,16,17,18)/t4-,5+,6+,7-,8?/m1/s1
InChIKeySGYGTSHMASTHET-XLSKCSLXSA-N
MW381.34 g/mol
LogP-3.64
Rot. Bonds6

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

[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 154409546) has the molecular formula C8H15NO12S2 and a molecular weight of 381.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
PubChem CID154409546
Molecular FormulaC8H15NO12S2
Molecular Weight381.34 g/mol
Exact Mass381.00
IUPAC Name[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
SMILESCC(=O)C1(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]1N
InChIInChI=1S/C8H15NO12S2/c1-3(10)8(12)7(9)5(11)6(21-23(16,17)18)4(20-8)2-19-22(13,14)15/h4-7,11-12H,2,9H2,1H3,(H,13,14,15)(H,16,17,18)/t4-,5+,6+,7-,8?/m1/s1
InChIKeySGYGTSHMASTHET-XLSKCSLXSA-N
XLogP-3.64
TPSA219.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.34
LogP ≤ 5-3.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-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

[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 143948019
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543
[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 18346195
[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90728283
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl] acetate
CID 174920003
(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-ethoxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 71476522
[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 57322958
[(3R,4R,5R,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] acetate
CID 174190783
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 91846614
[(2R,3S,4R,5S)-2,5-bis(sulfooxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
CID 87746469

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate (CID 154409546) is [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate is CC(=O)C1(O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]1N.
What is the InChIKey of [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
The InChIKey is SGYGTSHMASTHET-XLSKCSLXSA-N. The full InChI is InChI=1S/C8H15NO12S2/c1-3(10)8(12)7(9)5(11)6(21-23(16,17)18)4(20-8)2-19-22(13,14)15/h4-7,11-12H,2,9H2,1H3,(H,13,14,15)(H,16,17,18)/t4-,5+,6+,7-,8?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate?
[(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 381.34 g/mol, XLogP of -3.64, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-6-acetyl-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 154409546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).