[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid

C7H17NO8S — CID 139644299

IUPAC[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid
SMILESO=S(=O)(O)CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H17NO8S/c9-2-5(11)7(13)6(12)4(10)1-8-3-17(14,15)16/h4-13H,1-3H2,(H,14,15,16)/t4-,5+,6+,7+/m0/s1
InChIKeyOYRGISNWOSMPTL-BDVNFPICSA-N
MW275.28 g/mol
LogP-4.14
Rot. Bonds8

About [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid

[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid (PubChem CID 139644299) has the molecular formula C7H17NO8S and a molecular weight of 275.28 g/mol. Its IUPAC name is [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid
PubChem CID139644299
Molecular FormulaC7H17NO8S
Molecular Weight275.28 g/mol
Exact Mass275.07
IUPAC Name[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid
SMILESO=S(=O)(O)CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H17NO8S/c9-2-5(11)7(13)6(12)4(10)1-8-3-17(14,15)16/h4-13H,1-3H2,(H,14,15,16)/t4-,5+,6+,7+/m0/s1
InChIKeyOYRGISNWOSMPTL-BDVNFPICSA-N
XLogP-4.14
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.28
LogP ≤ 5-4.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid with MolForge

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Related Compounds

azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
(2R,3R,4R,5S)-6-(19-hydroxynonadecylamino)hexane-1,2,3,4,5-pentol
CID 139633655
2-aminoethanesulfonic acid;hexane-1,2,3,4,5,6-hexol
CID 19097590
(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol
CID 11601181
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 57350174
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid?
The IUPAC name of [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid (CID 139644299) is [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid.
What is the SMILES notation for [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid?
The canonical SMILES for [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid is O=S(=O)(O)CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid?
The InChIKey is OYRGISNWOSMPTL-BDVNFPICSA-N. The full InChI is InChI=1S/C7H17NO8S/c9-2-5(11)7(13)6(12)4(10)1-8-3-17(14,15)16/h4-13H,1-3H2,(H,14,15,16)/t4-,5+,6+,7+/m0/s1.
What are the key properties of [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid?
[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid has a molecular weight of 275.28 g/mol, XLogP of -4.14, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanesulfonic acid is sourced from PubChem (CID 139644299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).