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Showing NP-Card for [hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid (NP0190939)

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Record Information
Version2.0
Created at2022-09-04 07:42:48 UTC
Updated at2022-09-04 07:42:48 UTC
NP-MRD IDNP0190939
Secondary Accession NumbersNone
Natural Product Identification
Common Name[hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid
Description({Hydroxy[(2R,3R)-3-methyloxiran-2-yl]phosphoryl}oxy)phosphonic acid belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. [hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid is found in Streptomyces wedmorensis. Based on a literature review very few articles have been published on ({hydroxy[(2R,3R)-3-methyloxiran-2-yl]phosphoryl}oxy)phosphonic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)


  Mrv1652309042209422D          

 12 12  0  0  1  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.4757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  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
M  END
Download

3D MOL for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.4743    0.7744    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.3036    0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0165   -0.6139    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.0419    0.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4101   -0.8584    0.3700 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.1000   -1.1944    1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -2.2528   -0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.1185   -0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.2296   -0.2548 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7209   -0.6456   -1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -0.1109    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    1.8335   -0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.3250    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    1.4223    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.4441   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -1.1981   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.1035    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -2.7887   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.2415    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    2.4320   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  6
  5  6  2  0
  5  8  1  0
  8  9  1  0
  9 11  1  0
  9 12  1  0
  9 10  2  0
  4  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  4 17  1  1
  7 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)


  Mrv1652309042209422D          

 12 12  0  0  1  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.4757    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  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
M  END
> <DATABASE_ID>
NP0190939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H]1P(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)/t2-,3-/m1/s1

> <INCHI_KEY>
WODGUJUDEVOKET-PWNYCUMCSA-N

> <FORMULA>
C3H8O7P2

> <MOLECULAR_WEIGHT>
218.038

> <EXACT_MASS>
217.974526594

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.3226621064916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({hydroxy[(2R,3R)-3-methyloxiran-2-yl]phosphoryl}oxy)phosphonic acid

> <JCHEM_LOGP>
-0.9796846419999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0965447090678153

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5933651246292442

> <JCHEM_PKA_STRONGEST_BASIC>
-4.30654445085805

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
36.7466

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy((2R,3R)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)

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PDB for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.215   0.325   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    5  P   UNK     0      -1.659  -0.445   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      -2.429   0.889   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.889  -1.778   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.993  -1.215   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -2.993  -2.755   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.993  -4.295   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.533  -2.755   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.453  -2.755   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    4                                                       
CONECT    4    3    2    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                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)
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SMILES for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)
C[C@H]1O[C@@H]1P(O)(=O)OP(O)(O)=O
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INCHI for NP0190939 ([hydroxy((2r,3r)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid)
InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)/t2-,3-/m1/s1
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View in JSmol
Synonyms
ValueSource
({hydroxy[(2R,3R)-3-methyloxiran-2-yl]phosphoryl}oxy)phosphonateGenerator
Chemical FormulaC3H8O7P2
Average Mass218.0380 Da
Monoisotopic Mass217.97453 Da
IUPAC Name({hydroxy[(2R,3R)-3-methyloxiran-2-yl]phosphoryl}oxy)phosphonic acid
Traditional Name[hydroxy((2R,3R)-3-methyloxiran-2-yl)phosphoryl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@@H]1P(O)(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)/t2-,3-/m1/s1
InChI KeyWODGUJUDEVOKET-PWNYCUMCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces wedmorensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphoric acids and derivatives  
Sub ClassNot Available
Direct ParentOrganic phosphoric acids and derivatives  
Alternative Parents
Substituents
  • Organic phosphoric acid derivative
    • 

  • Organophosphonic acid derivative
    • 

  • Organophosphonic acid
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Oxirane
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-0.98ChemAxon
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area116.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.75 m³·mol⁻¹ChemAxon
Polarizability15.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163061905  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]