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Showing NP-Card for Sodium metaphosphate (NP0336466)

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Record Information
Version2.0
Created at2024-09-11 06:23:00 UTC
Updated at2024-09-11 06:23:00 UTC
NP-MRD IDNP0336466
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium metaphosphate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336466 (Sodium metaphosphate)


  Mrv0541 02241212052D          

  5  3  0  0  0  0            999 V2000
    1.8563   -2.0209    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8563    0.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.1959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.0209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
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3D MOL for NP0336466 (Sodium metaphosphate)

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3D SDF for NP0336466 (Sodium metaphosphate)

  Mrv0541 02241212052D          

  5  3  0  0  0  0            999 V2000
    1.8563   -2.0209    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8563    0.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.1959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.0209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
NP0336466

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Na.HO3P/c;1-4(2)3/h;(H,1,2,3)/q+1;/p-1

> <INCHI_KEY>
AQMNWCRSESPIJM-UHFFFAOYSA-M

> <FORMULA>
NaO3P

> <MOLECULAR_WEIGHT>
101.9617

> <EXACT_MASS>
101.948275053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.006007193847364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium oxophosphinate

> <JCHEM_LOGP>
-0.9081999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91820936621187

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
11.1647

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium trioxidophosphate(1-)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336466 (Sodium metaphosphate)
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PDB for NP0336466 (Sodium metaphosphate)
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 Na   UNK     0       3.465  -3.772   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0      -3.465   0.694   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -3.465   2.232   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -3.465   3.772   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.925   2.232   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0336466 (Sodium metaphosphate)
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SMILES for NP0336466 (Sodium metaphosphate)
[Na+].[O-]P(=O)=O
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INCHI for NP0336466 (Sodium metaphosphate)
InChI=1S/Na.HO3P/c;1-4(2)3/h;(H,1,2,3)/q+1;/p-1
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Synonyms
ValueSource
Sodium metaphosphoric acidGenerator
Chemical FormulaNaO3P
Average Mass101.9617 Da
Monoisotopic Mass101.94828 Da
IUPAC Namesodium oxophosphinate
Traditional Namesodium trioxidophosphate(1-)
CAS Registry NumberNot Available
SMILES
[Na+].[O-]P(=O)=O
InChI Identifier
InChI=1S/Na.HO3P/c;1-4(2)3/h;(H,1,2,3)/q+1;/p-1
InChI KeyAQMNWCRSESPIJM-UHFFFAOYSA-M
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 oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal organides  
Sub ClassAlkali metal oxides  
Direct ParentAlkali metal oxides  
Alternative Parents
Substituents
  • Alkali metal oxide
    • 

  • 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-0.91ChemAxon
pKa (Strongest Acidic)11.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.16 m³·mol⁻¹ChemAxon
Polarizability4.01 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 IDFDB010271  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16129671  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available