NP-MRD: Showing NP-Card for [(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid (NP0174793)

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Record Information

Version

2.0

Created at

2022-09-03 12:07:06 UTC

Updated at

2022-09-03 12:07:07 UTC

NP-MRD ID

NP0174793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid

Description

{[(5S)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy}(methoxy)phosphinic acid belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Based on a literature review very few articles have been published on {[(5S)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy}(methoxy)phosphinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4528   -3.6128    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -2.6000    0.9222 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -2.1568    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -3.0191    0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.2242    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.8646   -0.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5668    0.2113    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.2784   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    0.6762   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    1.1786    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -0.8180    0.5805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.2565    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.8549   -0.0540 P   0  0  2  0  0  5  0  0  0  0  0  0
    1.7002    1.3528   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.2890   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    2.2079    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    2.6198    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -4.0527    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -2.6875   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.1916    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -0.8493   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    1.1797    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    0.0686    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    1.5317   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.9590   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.1650   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.8484    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    1.1460    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    2.2331    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -0.3894    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    3.4917   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    3.0141    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    1.8115   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 13 16  1  1
 13 15  1  0
 13 14  2  0
 13 12  1  0
 12 11  1  0
 11  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 11  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 15 30  1  0
  6 21  1  6
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
  5 19  1  0
  5 20  1  0
  4 18  1  0
  2  1  1  0
M  END


  Mrv1652309032214072D          

 16 16  0  0  1  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    1.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COP(O)(=O)ON1[C@H](CN(C)C)CNC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
FYXHGVMFJYHPFX-LURJTMIESA-N

> <FORMULA>
C7H17N4O4P

> <MOLECULAR_WEIGHT>
252.211

> <EXACT_MASS>
252.098742041

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.575918331623917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5S)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy}(methoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.5498474683795915

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6870393005563278

> <JCHEM_PKA_STRONGEST_BASIC>
9.09165825651733

> <JCHEM_POLAR_SURFACE_AREA>
98.12

> <JCHEM_REFRACTIVITY>
68.24810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5S)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.727   5.160   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       2.393   4.390   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       1.623   5.724   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.163   3.056   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.770   1.651   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.971   3.157   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.826   4.188   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
{[(5S)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy}(methoxy)phosphinate	Generator

Chemical Formula

C₇H₁₇N₄O₄P

Average Mass

252.2110 Da

Monoisotopic Mass

252.09874 Da

IUPAC Name

{[(5S)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy}(methoxy)phosphinic acid

Traditional Name

[(5S)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

COP(O)(=O)ON1[C@H](CN(C)C)CNC1=N

InChI Identifier

InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m0/s1

InChI Key

FYXHGVMFJYHPFX-LURJTMIESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Imidazolidine
Guanidine
Tertiary amine
Tertiary aliphatic amine
Carboximidamide
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Imine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

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	ALOGPS
logP	-1.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.69	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.25 m³·mol⁻¹	ChemAxon
Polarizability	22.58 Å³	ChemAxon
Number of Rings	1	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10471744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14396513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid (NP0174793)

MOL for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

3D MOL for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

3D SDF for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

3D-SDF for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

PDB for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

3D PDB for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

SMILES for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

INCHI for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

Structure for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)

3D Structure for NP0174793 ([(5s)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid)