[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate

C8H15NO12S2 — CID 87227868

IUPAC[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H](O)COS(=O)(=O)O
InChIInChI=1S/C8H15NO12S2/c1-4(11)9-5(2-10)8(21-23(17,18)19)7(13)6(12)3-20-22(14,15)16/h2,5-8,12-13H,3H2,1H3,(H,9,11)(H,14,15,16)(H,17,18,19)/t5-,6+,7+,8+/m0/s1
InChIKeyUGMQKKPJQYOFII-LXGUWJNJSA-N
MW381.34 g/mol
LogP-3.58
Rot. Bonds10

About [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate

[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate (PubChem CID 87227868) has the molecular formula C8H15NO12S2 and a molecular weight of 381.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
PubChem CID87227868
Molecular FormulaC8H15NO12S2
Molecular Weight381.34 g/mol
Exact Mass381.00
IUPAC Name[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H](O)COS(=O)(=O)O
InChIInChI=1S/C8H15NO12S2/c1-4(11)9-5(2-10)8(21-23(17,18)19)7(13)6(12)3-20-22(14,15)16/h2,5-8,12-13H,3H2,1H3,(H,9,11)(H,14,15,16)(H,17,18,19)/t5-,6+,7+,8+/m0/s1
InChIKeyUGMQKKPJQYOFII-LXGUWJNJSA-N
XLogP-3.58
TPSA213.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 5-3.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate (CID 87227868) is [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate is CC(=O)N[C@@H](C=O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H](O)COS(=O)(=O)O.
What is the InChIKey of [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate?
The InChIKey is UGMQKKPJQYOFII-LXGUWJNJSA-N. The full InChI is InChI=1S/C8H15NO12S2/c1-4(11)9-5(2-10)8(21-23(17,18)19)7(13)6(12)3-20-22(14,15)16/h2,5-8,12-13H,3H2,1H3,(H,9,11)(H,14,15,16)(H,17,18,19)/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate?
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate has a molecular weight of 381.34 g/mol, XLogP of -3.58, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate is sourced from PubChem (CID 87227868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).