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Showing NP-Card for Potassium acid pyrophosphate (NP0338548)

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Record Information
Version2.0
Created at2024-09-11 15:59:24 UTC
Updated at2024-09-11 15:59:25 UTC
NP-MRD IDNP0338548
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium acid pyrophosphate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338548 (Potassium acid pyrophosphate)


  Mrv0541 02241221282D          

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2219   -3.6020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3969   -3.6020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   9  -1
M  END
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3D MOL for NP0338548 (Potassium acid pyrophosphate)

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3D SDF for NP0338548 (Potassium acid pyrophosphate)

  Mrv0541 02241221282D          

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2219   -3.6020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3969   -3.6020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  4   1   1   2   1   3  -1   9  -1
M  END
> <DATABASE_ID>
NP0338548

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2K.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2

> <INCHI_KEY>
CQAIPTBBCVQRMD-UHFFFAOYSA-L

> <FORMULA>
H2K2O7P2

> <MOLECULAR_WEIGHT>
254.1558

> <EXACT_MASS>
253.854989164

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.679950892465913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium hydrogen (hydrogen phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
129.95

> <JCHEM_REFRACTIVITY>
23.2814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium diphosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338548 (Potassium acid pyrophosphate)
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PDB for NP0338548 (Potassium acid pyrophosphate)
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       0.000   0.000   0.000  0.00  0.00           K+1
HETATM    2  K   UNK     0       1.650   0.000   0.000  0.00  0.00           K+1
HETATM    3  O   UNK     0      -2.281  -6.724   0.000  0.00  0.00           O-1
HETATM    4  P   UNK     0      -0.741  -6.724   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -0.741  -8.264   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.799  -6.724   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.741  -5.184   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.593  -4.414   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       1.363  -5.747   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -0.177  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.926  -3.644   0.000  0.00  0.00           O+0
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   16    0
END

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3D PDB for NP0338548 (Potassium acid pyrophosphate)
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SMILES for NP0338548 (Potassium acid pyrophosphate)
[K+].[K+].OP([O-])(=O)OP(O)([O-])=O
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INCHI for NP0338548 (Potassium acid pyrophosphate)
InChI=1S/2K.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2
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Synonyms
ValueSource
Potassium acid pyrophosphoric acidGenerator
Chemical FormulaH2K2O7P2
Average Mass254.1558 Da
Monoisotopic Mass253.85499 Da
IUPAC Namedipotassium hydrogen (hydrogen phosphonatooxy)phosphonate
Traditional Namedipotassium diphosphate(2-)
CAS Registry NumberNot Available
SMILES
[K+].[K+].OP([O-])(=O)OP(O)([O-])=O
InChI Identifier
InChI=1S/2K.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2
InChI KeyCQAIPTBBCVQRMD-UHFFFAOYSA-L
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-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.95 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.28 m³·mol⁻¹ChemAxon
Polarizability9.68 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 IDFDB010117  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61761  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available