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(2R,3S,5S,6S)-6-(hydrogen phosphonato)-3,5-dihydroxycyclohexane-1,2,4-triyl tris(hydrogen phosphate)

PubChem CID
91933985
Structure
(2R,3S,5S,6S)-6-(hydrogen phosphonato)-3,5-dihydroxycyclohexane-1,2,4-triyl tris(hydrogen phosphate)_small.png
(2R,3S,5S,6S)-6-(hydrogen phosphonato)-3,5-dihydroxycyclohexane-1,2,4-triyl tris(hydrogen phosphate)_3D_Structure.png
Molecular Formula
Synonyms
  • BDBM50304359
  • (2R,3S,5S,6S)-6-(hydrogen phosphonato)-3,5-dihydroxycyclohexane-1,2,4-triyl tris(hydrogen phosphate)
Molecular Weight
483.07 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-10-13
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2R,3S,5S,6S)-6-(hydrogen phosphonato)-3,5-dihydroxycyclohexane-1,2,4-triyl tris(hydrogen phosphate).png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

trihydroxy-[(1R,4R,5R)-4-hydroxy-2-oxo-3,5,6-triphosphonooxycyclohexyl]phosphanium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C6H14O17P4/c7-1-3(21-25(12,13)14)2(8)6(24(9,10)11)5(23-27(18,19)20)4(1)22-26(15,16)17/h1,3-7,9-11H,(H5-,12,13,14,15,16,17,18,19,20)/p+1/t1-,3?,4+,5?,6-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

BSWKDQCXWKTQAQ-FNMKPVAKSA-O
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

[C@H]1([C@H](C([C@H](C(=O)C1OP(=O)(O)O)[P+](O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C6H15O17P4+
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
483.07 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-7.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
482.92597200 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
482.92597200 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
298Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
695
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

CONTENTS