[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate

C6H13NO8S — CID 22870720

IUPAC[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
SMILESN[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O
InChIInChI=1S/C6H13NO8S/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1
InChIKeyKRCSEEITTBNSQS-KCDKBNATSA-N
MW259.24 g/mol
LogP-3.59
Rot. Bonds7

About [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate

[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate (PubChem CID 22870720) has the molecular formula C6H13NO8S and a molecular weight of 259.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
PubChem CID22870720
Molecular FormulaC6H13NO8S
Molecular Weight259.24 g/mol
Exact Mass259.04
IUPAC Name[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
SMILESN[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O
InChIInChI=1S/C6H13NO8S/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1
InChIKeyKRCSEEITTBNSQS-KCDKBNATSA-N
XLogP-3.59
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-3.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate with MolForge

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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
(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate
CID 175220231
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
CID 173180336
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
CID 87600410
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 21120827
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid
CID 142658372
[(2R,3R,4R,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfooxyhexan-3-yl] hydrogen sulfate
CID 87227868

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate (CID 22870720) is [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate is N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O.
What is the InChIKey of [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate?
The InChIKey is KRCSEEITTBNSQS-KCDKBNATSA-N. The full InChI is InChI=1S/C6H13NO8S/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H,12,13,14)/t3-,4+,5+,6-/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate?
[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate has a molecular weight of 259.24 g/mol, XLogP of -3.59, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate is sourced from PubChem (CID 22870720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).