trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate

C6H17Na3O9S — CID 173180336

IUPACtrisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H14O9S.3Na.3H/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;;;;/h3-11H,1-2H2,(H,12,13,14);;;;;;/q;3*+1;3*-1/t3-,4+,5+,6+;;;;;;/m0....../s1
InChIKeyDJWXOLHSBOKQGQ-CKOVTTQDSA-N
MW334.23 g/mol
LogP-12.41
Rot. Bonds7

About trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate

trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate (PubChem CID 173180336) has the molecular formula C6H17Na3O9S and a molecular weight of 334.23 g/mol. Its IUPAC name is trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate.

Molecular Properties

Compound Nametrisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
PubChem CID173180336
Molecular FormulaC6H17Na3O9S
Molecular Weight334.23 g/mol
Exact Mass334.03
IUPAC Nametrisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H14O9S.3Na.3H/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;;;;/h3-11H,1-2H2,(H,12,13,14);;;;;;/q;3*+1;3*-1/t3-,4+,5+,6+;;;;;;/m0....../s1
InChIKeyDJWXOLHSBOKQGQ-CKOVTTQDSA-N
XLogP-12.41
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 5-12.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate with MolForge

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Related Compounds

(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate
CID 175220231
deuterio-[(2R,3R,4S,5R)-1,3,4,5-tetrahydroxy-6-sulfooxyhexan-2-yl]sulfamic acid
CID 142658372
[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
CID 22870720
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
[(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,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
(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
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155

Frequently Asked Questions

What is the IUPAC name of trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate?
The IUPAC name of trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate (CID 173180336) is trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate.
What is the SMILES notation for trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate?
The canonical SMILES for trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate is O=S(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate?
The InChIKey is DJWXOLHSBOKQGQ-CKOVTTQDSA-N. The full InChI is InChI=1S/C6H14O9S.3Na.3H/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;;;;/h3-11H,1-2H2,(H,12,13,14);;;;;;/q;3*+1;3*-1/t3-,4+,5+,6+;;;;;;/m0....../s1.
What are the key properties of trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate?
trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate has a molecular weight of 334.23 g/mol, XLogP of -12.41, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;hydride;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] hydrogen sulfate is sourced from PubChem (CID 173180336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).