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

C14H27NO15S — CID 87422880

IUPACN-[(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
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO6.C6H12O9S/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);2-7,9-11H,1H2,(H,12,13,14)/t5-,6+,7+,8+;3-,4+,5+,6-/m01/s1
InChIKeyUQSYSVIMZVGASW-MXNFVIDDSA-N
MW481.43 g/mol
LogP-6.79
Rot. Bonds13

About 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

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 (PubChem CID 87422880) has the molecular formula C14H27NO15S and a molecular weight of 481.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87422880
Molecular FormulaC14H27NO15S
Molecular Weight481.43 g/mol
Exact Mass481.11
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO6.C6H12O9S/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);2-7,9-11H,1H2,(H,12,13,14)/t5-,6+,7+,8+;3-,4+,5+,6-/m01/s1
InChIKeyUQSYSVIMZVGASW-MXNFVIDDSA-N
XLogP-6.79
TPSA288.68 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500481.43
LogP ≤ 5-6.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
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,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
CID 89183763
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(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
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
CID 87227868
sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
CID 90098083
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of 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?
The InChIKey is UQSYSVIMZVGASW-MXNFVIDDSA-N. The full InChI is InChI=1S/C8H15NO6.C6H12O9S/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);2-7,9-11H,1H2,(H,12,13,14)/t5-,6+,7+,8+;3-,4+,5+,6-/m01/s1.
What are the key properties of 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?
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 has a molecular weight of 481.43 g/mol, XLogP of -6.79, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87422880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).