Np mrd loader

Showing NP-Card for Amino tri(methylene phosphonic acid), sodium salt (NP0338513)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 15:50:08 UTC
Updated at2024-09-11 15:50:08 UTC
NP-MRD IDNP0338513
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmino tri(methylene phosphonic acid), sodium salt
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)


  Mrv0541 02241221182D          

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.5628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293   -0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
Download

3D MOL for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)

Download
3D SDF for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)

  Mrv0541 02241221182D          

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.5628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293   -0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338513

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H12NO9P3.Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);/q;+1/p-1

> <INCHI_KEY>
RCUMDGGJOOTRBS-UHFFFAOYSA-M

> <FORMULA>
C3H11NNaO9P3

> <MOLECULAR_WEIGHT>
321.0318

> <EXACT_MASS>
320.954435166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31055624071132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-3.1302878746666662

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.557509880208067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.080073031394817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31768034024119

> <JCHEM_POLAR_SURFACE_AREA>
178.66

> <JCHEM_REFRACTIVITY>
50.596500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen [bis(phosphonomethyl)amino]methylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)
Download
PDB for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)
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       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       8.525  -2.917   0.000  0.00  0.00           O-1
HETATM    3  P   UNK     0       9.295  -1.583   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      10.628  -2.353   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.065  -0.250   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.961  -0.813   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.961   0.727   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.627   1.497   0.000  0.00  0.00           C+0
HETATM    9  P   UNK     0       5.294   0.727   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       4.524   2.060   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.960  -0.043   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.064  -0.607   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.295   1.497   0.000  0.00  0.00           C+0
HETATM   14  P   UNK     0      10.628   0.727   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      11.255  -0.680   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.398   2.060   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.962  -0.043   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   30    0
END

Download
3D PDB for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)
Download
SMILES for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)
[Na+].OP(O)(=O)CN(CP(O)(O)=O)CP(O)([O-])=O
Download
INCHI for NP0338513 (Amino tri(methylene phosphonic acid), sodium salt)
InChI=1S/C3H12NO9P3.Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);/q;+1/p-1
Download
View in JSmol
Synonyms
ValueSource
Amino tri(methylene phosphonate), sodium saltGenerator
Chemical FormulaC3H11NNaO9P3
Average Mass321.0318 Da
Monoisotopic Mass320.95444 Da
IUPAC Namesodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate
Traditional Namesodium hydrogen [bis(phosphonomethyl)amino]methylphosphonate
CAS Registry NumberNot Available
SMILES
[Na+].OP(O)(=O)CN(CP(O)(O)=O)CP(O)([O-])=O
InChI Identifier
InChI=1S/C3H12NO9P3.Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);/q;+1/p-1
InChI KeyRCUMDGGJOOTRBS-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 organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphonic acids and derivatives  
Sub ClassOrganic phosphonic acids  
Direct ParentOrganic phosphonic acids  
Alternative Parents
Substituents
  • Organophosphonic acid
    • 

  • Organic alkali metal salt
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organophosphorus compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-0.62ALOGPS
logP-3.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area178.66 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.6 m³·mol⁻¹ChemAxon
Polarizability20.31 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 IDFDB008941  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833316  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available