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Showing NP-Card for Disodium pyrophosphate (NP0337989)

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Record Information
Version2.0
Created at2024-09-11 13:21:05 UTC
Updated at2024-09-11 13:21:06 UTC
NP-MRD IDNP0337989
Secondary Accession NumbersNone
Natural Product Identification
Common NameDisodium pyrophosphate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337989 (Disodium pyrophosphate)


  Mrv0541 02241219202D          

 11  8  0  0  0  0            999 V2000
   -3.5475   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7225   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.1646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3725   -0.1646    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
  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  4   4  -1   8  -1  10   1  11   1
M  END
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3D MOL for NP0337989 (Disodium pyrophosphate)

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3D SDF for NP0337989 (Disodium pyrophosphate)

  Mrv0541 02241219202D          

 11  8  0  0  0  0            999 V2000
   -3.5475   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7225   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -0.1646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3725   -0.1646    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
  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  4   4  -1   8  -1  10   1  11   1
M  END
> <DATABASE_ID>
NP0337989

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2Na.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>
GYQBBRRVRKFJRG-UHFFFAOYSA-L

> <FORMULA>
H2Na2O7P2

> <MOLECULAR_WEIGHT>
221.9387

> <EXACT_MASS>
221.907114792

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.67969035756527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 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>
disodium diphosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337989 (Disodium pyrophosphate)
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PDB for NP0337989 (Disodium 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  O   UNK     0      -6.622  -1.539   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      -6.622  -0.001   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -6.622   1.539   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.162  -0.001   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -5.082  -0.001   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -3.542  -0.001   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -3.542  -1.539   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.002  -0.001   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      -3.542   1.539   0.000  0.00  0.00           O+0
HETATM   10 Na   UNK     0       3.696  -0.307   0.000  0.00  0.00          Na+1
HETATM   11 Na   UNK     0       8.162  -0.307   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    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   11    0   16    0
END

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3D PDB for NP0337989 (Disodium pyrophosphate)
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SMILES for NP0337989 (Disodium pyrophosphate)
[Na+].[Na+].OP([O-])(=O)OP(O)([O-])=O
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INCHI for NP0337989 (Disodium pyrophosphate)
InChI=1S/2Na.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
Disodium pyrophosphoric acidGenerator
Chemical FormulaH2Na2O7P2
Average Mass221.9387 Da
Monoisotopic Mass221.90711 Da
IUPAC Namedisodium hydrogen (hydrogen phosphonatooxy)phosphonate
Traditional Namedisodium diphosphate(2-)
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].OP([O-])(=O)OP(O)([O-])=O
InChI Identifier
InChI=1S/2Na.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 KeyGYQBBRRVRKFJRG-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 sodium salt
    • 

  • 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 IDFDB014651  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDisodium pyrophosphate  
METLIN IDNot Available
PubChem Compound24451  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available