[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid

C6H13NO8S — CID 57350174

IUPAC[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
SMILESO=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO8S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9/h1,3-7,9-12H,2H2,(H,13,14,15)/t3-,4+,5+,6-/m0/s1
InChIKeyKZWHEHSUEBTKJM-KCDKBNATSA-N
MW259.24 g/mol
LogP-3.98
Rot. Bonds7

About [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid

[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid (PubChem CID 57350174) has the molecular formula C6H13NO8S and a molecular weight of 259.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
PubChem CID57350174
Molecular FormulaC6H13NO8S
Molecular Weight259.24 g/mol
Exact Mass259.04
IUPAC Name[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
SMILESO=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO8S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9/h1,3-7,9-12H,2H2,(H,13,14,15)/t3-,4+,5+,6-/m0/s1
InChIKeyKZWHEHSUEBTKJM-KCDKBNATSA-N
XLogP-3.98
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.24
LogP ≤ 5-3.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid with MolForge

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Launch Full Analysis

Related Compounds

sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 22818655
methane;phosphane;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 121334059
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
CID 171149399
(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid
CID 87236956
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid
CID 141059913
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
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
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
The IUPAC name of [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid (CID 57350174) is [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
The canonical SMILES for [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid is O=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
The InChIKey is KZWHEHSUEBTKJM-KCDKBNATSA-N. The full InChI is InChI=1S/C6H13NO8S/c8-1-3(7-16(13,14)15)5(11)6(12)4(10)2-9/h1,3-7,9-12H,2H2,(H,13,14,15)/t3-,4+,5+,6-/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid?
[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid has a molecular weight of 259.24 g/mol, XLogP of -3.98, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid is sourced from PubChem (CID 57350174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).