sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate

C8H14NNaO9S — CID 138114310

IUPACsodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
SMILESCC(=O)NC(C=O)C(O)C(O)C(O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO9S.Na/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17;/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17);/q;+1/p-1
InChIKeyBLIIVRKKAXFSRM-UHFFFAOYSA-M
MW323.26 g/mol
LogP-6.75
Rot. Bonds8

About sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate

sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate (PubChem CID 138114310) has the molecular formula C8H14NNaO9S and a molecular weight of 323.26 g/mol. Its IUPAC name is sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate.

Molecular Properties

Compound Namesodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
PubChem CID138114310
Molecular FormulaC8H14NNaO9S
Molecular Weight323.26 g/mol
Exact Mass323.03
IUPAC Namesodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
SMILESCC(=O)NC(C=O)C(O)C(O)C(O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO9S.Na/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17;/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17);/q;+1/p-1
InChIKeyBLIIVRKKAXFSRM-UHFFFAOYSA-M
XLogP-6.75
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 5-6.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 88615099
disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 155487359
disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 154728824
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 21120827
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
CID 87227868
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
CID 175918337
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate
CID 172548185

Frequently Asked Questions

What is the IUPAC name of sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate?
The IUPAC name of sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate (CID 138114310) is sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate.
What is the SMILES notation for sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate?
The canonical SMILES for sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate is CC(=O)NC(C=O)C(O)C(O)C(O)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate?
The InChIKey is BLIIVRKKAXFSRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO9S.Na/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17;/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate?
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate has a molecular weight of 323.26 g/mol, XLogP of -6.75, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate is sourced from PubChem (CID 138114310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).