NP-MRD: Showing NP-Card for Sodium ferricitropyrophosphate (NP0338591)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 16:14:52 UTC

Updated at

2024-09-11 16:14:52 UTC

NP-MRD ID

NP0338591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium ferricitropyrophosphate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221402D          

 25 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0061    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0036   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -3.6020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -7.0934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5437   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -8.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -8.2204    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2977   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -6.7914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1148   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -6.7213    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0286   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  7   1   3   2   3   3   1  13  -1  18  -1  20  -1  24  -1
M  END
> <DATABASE_ID>
NP0338591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Fe+3].[Fe+3].OP(O)(=O)CP(O)(O)=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O7.CH6O6P2.2Fe.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-8(3,4)1-9(5,6)7;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H2,2,3,4)(H2,5,6,7);;;/q-1;;2*+3;+1/p-3

> <INCHI_KEY>
RBQYQHNTEZSIOM-UHFFFAOYSA-K

> <FORMULA>
C7H10Fe2NaO13P2

> <MOLECULAR_WEIGHT>
498.774

> <EXACT_MASS>
498.819317371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
13.967850506381321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiron(3+) ion sodium (phosphonomethyl)phosphonic acid 2-oxidopropane-1,2,3-tricarboxylate

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324001

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
143.45

> <JCHEM_REFRACTIVITY>
78.6855

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion sodium methylene diphosphonate 2-oxidopropane-1,2,3-tricarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+3
HETATM    2 Fe   UNK     0       2.090   0.000   0.000  0.00  0.00          Fe+3
HETATM    3 Na   UNK     0       0.000  -5.611   0.000  0.00  0.00          Na+1
HETATM    4  O   UNK     0       3.740  -6.724   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       5.280  -6.724   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       5.280  -8.264   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.820  -6.724   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.280  -5.184   0.000  0.00  0.00           C+0
HETATM    9  P   UNK     0       6.614  -4.414   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       7.384  -5.747   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.844  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.947  -3.644   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.215 -13.241   0.000  0.00  0.00           O-1
HETATM   14  C   UNK     0      -2.882 -14.011   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.882 -15.551   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.548 -13.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.214 -14.011   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.984 -15.345   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0       0.556 -12.677   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.096 -12.677   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -0.214 -11.344   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.119 -14.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.453 -14.011   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.929 -12.546   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       3.787 -14.781   0.000  0.00  0.00           O+0
CONECT    4    5                                                            
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   40    0
END

View in JSmol

Synonyms

Value	Source
Sodium ferricitropyrophosphoric acid	Generator

Chemical Formula

C₇H₁₀Fe₂NaO₁₃P₂

Average Mass

498.7740 Da

Monoisotopic Mass

498.81932 Da

IUPAC Name

diiron(3+) ion sodium (phosphonomethyl)phosphonic acid 2-oxidopropane-1,2,3-tricarboxylate

Traditional Name

diiron(3+) ion sodium methylene diphosphonate 2-oxidopropane-1,2,3-tricarboxylate

CAS Registry Number

Not Available

SMILES

[Na+].[Fe+3].[Fe+3].OP(O)(=O)CP(O)(O)=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/C6H7O7.CH6O6P2.2Fe.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-8(3,4)1-9(5,6)7;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H2,2,3,4)(H2,5,6,7);;;/q-1;;2*+3;+1/p-3

InChI Key

RBQYQHNTEZSIOM-UHFFFAOYSA-K

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Bisphosphonates

Direct Parent

Bisphosphonates

Alternative Parents

Substituents

Bisphosphonate
Tricarboxylic acid or derivatives
Organophosphonic acid
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic transition metal salt
Organic alkali metal salt
Alkoxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic salt
Organic sodium salt
Carbonyl group
Organic cation
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	143.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.69 m³·mol⁻¹	ChemAxon
Polarizability	13.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010266

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sodium ferricitropyrophosphate (NP0338591)

MOL for NP0338591 (Sodium ferricitropyrophosphate)

3D MOL for NP0338591 (Sodium ferricitropyrophosphate)

3D SDF for NP0338591 (Sodium ferricitropyrophosphate)

3D-SDF for NP0338591 (Sodium ferricitropyrophosphate)

PDB for NP0338591 (Sodium ferricitropyrophosphate)

3D PDB for NP0338591 (Sodium ferricitropyrophosphate)

SMILES for NP0338591 (Sodium ferricitropyrophosphate)

INCHI for NP0338591 (Sodium ferricitropyrophosphate)

Structure for NP0338591 (Sodium ferricitropyrophosphate)

3D Structure for NP0338591 (Sodium ferricitropyrophosphate)