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Showing NP-Card for Potassium phosphate (K3PO4) (NP0337024)

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Record Information
Version2.0
Created at2024-09-11 08:56:23 UTC
Updated at2024-09-11 08:56:23 UTC
NP-MRD IDNP0337024
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium phosphate (K3PO4)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337024 (Potassium phosphate (K3PO4))


  Mrv0541 02241216022D          

  8  4  0  0  0  0            999 V2000
   -0.4465    0.0340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.8590    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.8590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4465    1.6840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3778    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.6840    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.5840   -1.6840    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1028   -1.6840    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  6   1  -1   3  -1   4  -1   6   1   7   1   8   1
M  END
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3D MOL for NP0337024 (Potassium phosphate (K3PO4))

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3D SDF for NP0337024 (Potassium phosphate (K3PO4))

  Mrv0541 02241216022D          

  8  4  0  0  0  0            999 V2000
   -0.4465    0.0340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.8590    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.8590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4465    1.6840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3778    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.6840    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.5840   -1.6840    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1028   -1.6840    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  6   1  -1   3  -1   4  -1   6   1   7   1   8   1
M  END
> <DATABASE_ID>
NP0337024

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/3K.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3

> <INCHI_KEY>
LWIHDJKSTIGBAC-UHFFFAOYSA-K

> <FORMULA>
K3O4P

> <MOLECULAR_WEIGHT>
212.2663

> <EXACT_MASS>
211.844540583

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932886848468115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tripotassium phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tripotassium phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337024 (Potassium phosphate (K3PO4))
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PDB for NP0337024 (Potassium phosphate (K3PO4))
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      -0.833   0.063   0.000  0.00  0.00           O-1
HETATM    2  P   UNK     0      -0.833   1.603   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -2.373   1.603   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -0.833   3.143   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.705   1.603   0.000  0.00  0.00           O+0
HETATM    6  K   UNK     0       2.373  -3.143   0.000  0.00  0.00           K+1
HETATM    7  K   UNK     0       1.090  -3.143   0.000  0.00  0.00           K+1
HETATM    8  K   UNK     0      -0.192  -3.143   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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0    8    0
END

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3D PDB for NP0337024 (Potassium phosphate (K3PO4))
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SMILES for NP0337024 (Potassium phosphate (K3PO4))
[K+].[K+].[K+].[O-]P([O-])([O-])=O
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INCHI for NP0337024 (Potassium phosphate (K3PO4))
InChI=1S/3K.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3
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Synonyms
ValueSource
Potassium phosphoric acid (K3po4)Generator
Dipotassium hydrogen phosphateMeSH
Potassium dihydrogen phosphateMeSH
Potassium phosphate, monobasicMeSH
Potassium acid phosphateMeSH
Potassium phosphate (K2-HPO4)MeSH
Potassium phosphate (K-H2PO4)MeSH
K2hPO4MeSH
KD2PO4MeSH
Potassium dideuterium phosphateMeSH
Potassium monohydrogen phosphateMeSH
Potassium phosphate (K-H3PO4(1:2))MeSH
Potassium phosphate (K3-PO4)MeSH
Potassium phosphate, dibasicMeSH
Potassium phosphate, unspecified formMeSH
Chemical FormulaK3O4P
Average Mass212.2663 Da
Monoisotopic Mass211.84454 Da
IUPAC Nametripotassium phosphate
Traditional Nametripotassium phosphate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[K+].[O-]P([O-])([O-])=O
InChI Identifier
InChI=1S/3K.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3
InChI KeyLWIHDJKSTIGBAC-UHFFFAOYSA-K
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-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.29 m³·mol⁻¹ChemAxon
Polarizability4.93 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 IDFDB013366  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62657  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available