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Showing NP-Card for Sodium phosphate (Na3PO4) (NP0337405)

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Record Information
Version2.0
Created at2024-09-11 10:42:44 UTC
Updated at2024-09-11 10:42:44 UTC
NP-MRD IDNP0337405
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium phosphate (Na3PO4)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337405 (Sodium phosphate (Na3PO4))


  Mrv0541 02241217202D          

  8  4  0  0  0  0            999 V2000
    1.1550    0.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.9483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.9483    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1550    1.7733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3300    0.9483    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9800    0.8658    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.2883    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.7733    0.0000 Na  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
M  CHG  6   3  -1   4  -1   5  -1   6   1   7   1   8   1
M  END
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3D MOL for NP0337405 (Sodium phosphate (Na3PO4))

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3D SDF for NP0337405 (Sodium phosphate (Na3PO4))

  Mrv0541 02241217202D          

  8  4  0  0  0  0            999 V2000
    1.1550    0.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.9483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.9483    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1550    1.7733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3300    0.9483    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9800    0.8658    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.2883    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.7733    0.0000 Na  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
M  CHG  6   3  -1   4  -1   5  -1   6   1   7   1   8   1
M  END
> <DATABASE_ID>
NP0337405

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
RYFMWSXOAZQYPI-UHFFFAOYSA-K

> <FORMULA>
Na3O4P

> <MOLECULAR_WEIGHT>
163.9407

> <EXACT_MASS>
163.922729025

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932836023261143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 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>
trisodium phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337405 (Sodium phosphate (Na3PO4))
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PDB for NP0337405 (Sodium phosphate (Na3PO4))
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       2.156   0.232   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       2.156   1.770   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       3.696   1.770   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       2.156   3.310   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.616   1.770   0.000  0.00  0.00           O-1
HETATM    6 Na   UNK     0      -3.696   1.616   0.000  0.00  0.00          Na+1
HETATM    7 Na   UNK     0      -3.696  -0.538   0.000  0.00  0.00          Na+1
HETATM    8 Na   UNK     0      -3.696  -3.310   0.000  0.00  0.00          Na+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 NP0337405 (Sodium phosphate (Na3PO4))
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SMILES for NP0337405 (Sodium phosphate (Na3PO4))
[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O
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INCHI for NP0337405 (Sodium phosphate (Na3PO4))
InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3
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Synonyms
ValueSource
Na3po4ChEBI
Phosphoric acid trisodium saltChEBI
Sodium orthophosphateChEBI
Sodium phosphateChEBI
Sodium phosphate, tribasicChEBI
Tertiaeres natriumphosphat(V)ChEBI
Tertiary sodium phosphateChEBI
Tribasic sodium orthophosphateChEBI
Tribasic sodium phosphateChEBI
TrinatriumphosphatChEBI
Phosphate trisodium saltGenerator
Sodium orthophosphoric acidGenerator
Sodium phosphoric acidGenerator
Sodium phosphoric acid, tribasicGenerator
Tertiary sodium phosphoric acidGenerator
Tribasic sodium orthophosphoric acidGenerator
Tribasic sodium phosphoric acidGenerator
Sodium phosphoric acid (na3po4)Generator
Phosphoric acid, disodium salt, dodecahydrateMeSH
Disodium acid phosphateMeSH
Sodium phosphate, tribasic, dodecahydrateMeSH
Phosphoric acid, disodium saltMeSH
Sodium hydrophosphateMeSH
Disodium hydrogen phosphateMeSH
Phosphoric acid, disodium salt, anhydrousMeSH
Phosphoric acid, disodium salt, heptahydrateMeSH
Sodium phosphate, dibasicMeSH
Neutral sodium hydrogen phosphateMeSH
Dibasic sodium phosphate, anhydrousMeSH
Phosphoric acid, sodium (2:3) saltMeSH
Monosodium dihydrogen phosphateMeSH
Phosphoric acid, sodium saltMeSH
Sodium phosphate, monobasicMeSH
Phosphoric acid, monosodium salt, anhydrousMeSH
Phosphoric acid, trisodium salt , 32P-labeledMeSH
Phosphoric acid, trisodium salt , dodecahydrateMeSH
Sodium dihydrogen orthophosphateMeSH
Disodium hydrogen phosphate anhydrousMeSH
Sodium phosphate, disodium saltMeSH
Sodium phosphate monobasic anhydrousMeSH
Trisodium phosphate dodecahydrateMeSH
Phosphoric acid, disodium salt, 32P-labeledMeSH
Phosphoric acid, trisodium saltMeSH
Phosphoric acid, monosodium saltMeSH
Sodium phosphate, monobasic anhydrousMeSH
Sodium biphosphateMeSH
Sodium phosphate, dibasic (anhydrous)MeSH
Sodium dihydrogen phosphateMeSH
Chemical FormulaNa3O4P
Average Mass163.9407 Da
Monoisotopic Mass163.92273 Da
IUPAC Nametrisodium phosphate
Traditional Nametrisodium phosphate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O
InChI Identifier
InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3
InChI KeyRYFMWSXOAZQYPI-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 sodium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
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 IDFDB013349  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_phosphates  
METLIN IDNot Available
PubChem Compound24243  
PDB IDNot Available
ChEBI ID37583  
Good Scents IDNot Available
References
General ReferencesNot Available