trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride

C6H13ClNa3O10P — CID 163887457

IUPACtrisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P([O-])([O-])O.[Cl-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H12O6.ClH.3Na.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;1-5(2,3)4/h1,3-6,8-12H,2H2;1H;;;;(H3,1,2,3,4)/q;;3*+1;/p-3/t3-,4+,5+,6+;;;;;/m0...../s1
InChIKeyPYQITBYEOFQDBC-ZQNYHYCUSA-K
MW380.56 g/mol
LogP-17.56
Rot. Bonds5

About trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride

trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride (PubChem CID 163887457) has the molecular formula C6H13ClNa3O10P and a molecular weight of 380.56 g/mol. Its IUPAC name is trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride.

Molecular Properties

Compound Nametrisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride
PubChem CID163887457
Molecular FormulaC6H13ClNa3O10P
Molecular Weight380.56 g/mol
Exact Mass379.96
IUPAC Nametrisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P([O-])([O-])O.[Cl-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H12O6.ClH.3Na.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;1-5(2,3)4/h1,3-6,8-12H,2H2;1H;;;;(H3,1,2,3,4)/q;;3*+1;/p-3/t3-,4+,5+,6+;;;;;/m0...../s1
InChIKeyPYQITBYEOFQDBC-ZQNYHYCUSA-K
XLogP-17.56
TPSA201.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 5-17.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
CID 19360003
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
trilithium;disodium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173441744
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
2,3,4,5,6-pentahydroxyhexanal;pentane-1,2,3,4,5-pentol
CID 22593493

Frequently Asked Questions

What is the IUPAC name of trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride?
The IUPAC name of trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride (CID 163887457) is trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride.
What is the SMILES notation for trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride?
The canonical SMILES for trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P([O-])([O-])O.[Cl-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride?
The InChIKey is PYQITBYEOFQDBC-ZQNYHYCUSA-K. The full InChI is InChI=1S/C6H12O6.ClH.3Na.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;1-5(2,3)4/h1,3-6,8-12H,2H2;1H;;;;(H3,1,2,3,4)/q;;3*+1;/p-3/t3-,4+,5+,6+;;;;;/m0...../s1.
What are the key properties of trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride?
trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride has a molecular weight of 380.56 g/mol, XLogP of -17.56, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;hydrogen phosphate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;chloride is sourced from PubChem (CID 163887457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).