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Showing NP-Card for Potassium triphosphate (K5(P3O10)) (NP0337072)

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Record Information
Version2.0
Created at2024-09-11 09:09:02 UTC
Updated at2024-09-11 09:09:03 UTC
NP-MRD IDNP0337072
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium triphosphate (K5(P3O10))
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337072 (Potassium triphosphate (K5(P3O10)))


  Mrv0541 02241216122D          

 18 12  0  0  0  0            999 V2000
   -1.4022   -2.5984    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5572   -2.5159    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7122   -2.5159    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.2479   -2.6810    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8459    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.0209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2372    2.0209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4129    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    2.0209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.0209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2372    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8872    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    2.0209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   8  -1   9  -1  15  -1
M  CHG  2  16  -1  18  -1
M  END
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3D MOL for NP0337072 (Potassium triphosphate (K5(P3O10)))

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3D SDF for NP0337072 (Potassium triphosphate (K5(P3O10)))

  Mrv0541 02241216122D          

 18 12  0  0  0  0            999 V2000
   -1.4022   -2.5984    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5572   -2.5159    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7122   -2.5159    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.2479   -2.6810    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8459    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.0209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2372    2.0209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4129    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    2.0209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.0209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2372    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8872    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    2.0209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   8  -1   9  -1  15  -1
M  CHG  2  16  -1  18  -1
M  END
> <DATABASE_ID>
NP0337072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/5K.H5O10P3/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;/p-5

> <INCHI_KEY>
ATGAWOHQWWULNK-UHFFFAOYSA-I

> <FORMULA>
K5O10P3

> <MOLECULAR_WEIGHT>
448.4068

> <EXACT_MASS>
447.688965061

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
13.184085478359322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentapotassium bis(phosphonatooxy)phosphinate

> <JCHEM_LOGP>
-1.8637007806666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4301601277213587

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8897367049259062

> <JCHEM_POLAR_SURFACE_AREA>
184.97

> <JCHEM_REFRACTIVITY>
30.789200000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pentapotassium triphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337072 (Potassium triphosphate (K5(P3O10)))
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PDB for NP0337072 (Potassium triphosphate (K5(P3O10)))
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  K   UNK     0      -2.617  -4.850   0.000  0.00  0.00           K+1
HETATM    2  K   UNK     0      -4.773  -4.696   0.000  0.00  0.00           K+1
HETATM    3  K   UNK     0      -6.929  -4.696   0.000  0.00  0.00           K+1
HETATM    4  K   UNK     0       0.463  -5.005   0.000  0.00  0.00           K+1
HETATM    5  K   UNK     0       3.079  -5.312   0.000  0.00  0.00           K+1
HETATM    6  O   UNK     0      -0.769   2.232   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      -0.769   3.772   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      -0.769   5.312   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      -2.309   3.772   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.771   3.772   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       2.309   3.772   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       2.309   2.232   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.849   3.772   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       5.389   3.772   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       5.389   5.312   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       2.309   5.312   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       5.389   2.232   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.929   3.772   0.000  0.00  0.00           O-1
CONECT    6    7                                                            
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17   18                                             
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   24    0
END

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3D PDB for NP0337072 (Potassium triphosphate (K5(P3O10)))
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SMILES for NP0337072 (Potassium triphosphate (K5(P3O10)))
[K+].[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
Download
INCHI for NP0337072 (Potassium triphosphate (K5(P3O10)))
InChI=1S/5K.H5O10P3/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;/p-5
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Synonyms
ValueSource
Potassium triphosphoric acid (K5(P3O10))Generator
Triphosphoric acidMeSH
Triphosphoric acid, sodium, potassium saltMeSH
Potassium triphosphateMeSH
Sodium tripolyphosphate anhydrousMeSH
TriphosphateMeSH
Triphosphoric acid, pentapotassium saltMeSH
Sodium triphosphateMeSH
Tetrasodium tripolyphosphateMeSH
Triphosphoric acid, 99TC-labeled CPDMeSH
Triphosphoric acid, pentasodium saltMeSH
Triphosphoric acid, sodium saltMeSH
TripolyphosphateMeSH
Sodium tripolyphosphateMeSH
Chemical FormulaK5O10P3
Average Mass448.4068 Da
Monoisotopic Mass447.68897 Da
IUPAC Namepentapotassium bis(phosphonatooxy)phosphinate
Traditional Namepentapotassium triphosphate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/5K.H5O10P3/c;;;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q5*+1;/p-5
InChI KeyATGAWOHQWWULNK-UHFFFAOYSA-I
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkali metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal phosphates  
Direct ParentAlkali metal phosphates  
Alternative Parents
Substituents
  • Alkali metal phosphate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)0.89ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area184.97 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.79 m³·mol⁻¹ChemAxon
Polarizability13.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013383  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61695  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available