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Showing NP-Card for Potassium diphosphate (K4(P2O7)) (NP0337937)

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Record Information
Version2.0
Created at2024-09-11 13:07:36 UTC
Updated at2024-09-11 13:07:37 UTC
NP-MRD IDNP0337937
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium diphosphate (K4(P2O7))
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337937 (Potassium diphosphate (K4(P2O7)))


  Mrv0541 02241219102D          

 13  8  0  0  0  0            999 V2000
    1.7321   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.0821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.0821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3822    0.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1248   -0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2073    0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.9071    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  8   3  -1   4  -1   8  -1   9  -1  10   1  11   1  12   1  13   1
M  END
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3D MOL for NP0337937 (Potassium diphosphate (K4(P2O7)))

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3D SDF for NP0337937 (Potassium diphosphate (K4(P2O7)))

  Mrv0541 02241219102D          

 13  8  0  0  0  0            999 V2000
    1.7321   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -0.0821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.0821    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3822    0.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1248   -0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2073    0.6596    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.9071    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  8   3  -1   4  -1   8  -1   9  -1  10   1  11   1  12   1  13   1
M  END
> <DATABASE_ID>
NP0337937

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/4K.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4

> <INCHI_KEY>
RYCLIXPGLDDLTM-UHFFFAOYSA-J

> <FORMULA>
K4O7P2

> <MOLECULAR_WEIGHT>
330.3365

> <EXACT_MASS>
329.766752822

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.02880891345626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrapotassium (phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrapotassium diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337937 (Potassium diphosphate (K4(P2O7)))
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PDB for NP0337937 (Potassium diphosphate (K4(P2O7)))
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  O   UNK     0       3.233  -1.693   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       3.233  -0.153   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       3.233   1.385   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       1.693  -0.153   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       4.773  -0.153   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       6.313  -0.153   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       6.313  -1.693   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.854  -0.153   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       6.313   1.385   0.000  0.00  0.00           O-1
HETATM   10  K   UNK     0      -3.849  -1.231   0.000  0.00  0.00           K+1
HETATM   11  K   UNK     0      -7.700  -1.231   0.000  0.00  0.00           K+1
HETATM   12  K   UNK     0      -7.854   1.231   0.000  0.00  0.00           K+1
HETATM   13  K   UNK     0      -4.157   1.693   0.000  0.00  0.00           K+1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   16    0
END

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3D PDB for NP0337937 (Potassium diphosphate (K4(P2O7)))
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SMILES for NP0337937 (Potassium diphosphate (K4(P2O7)))
[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])([O-])=O
Download
INCHI for NP0337937 (Potassium diphosphate (K4(P2O7)))
InChI=1S/4K.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4
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Synonyms
ValueSource
Potassium diphosphoric acid (K4(P2O7))Generator
Tetrapotassium pyrophosphateMeSH
Chemical FormulaK4O7P2
Average Mass330.3365 Da
Monoisotopic Mass329.76675 Da
IUPAC Nametetrapotassium (phosphonatooxy)phosphonate
Traditional Nametetrapotassium diphosphate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/4K.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4
InChI KeyRYCLIXPGLDDLTM-UHFFFAOYSA-J
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 pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, 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 pyrophosphates  
Direct ParentAlkali metal pyrophosphates  
Alternative Parents
Substituents
  • Alkali metal pyrophosphate
    • 

  • 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-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area135.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.04 m³·mol⁻¹ChemAxon
Polarizability9.03 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 IDFDB013381  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23740  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available