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Showing NP-Card for (2-imino-1,3-dimethylimidazol-4-yl)acetic acid (NP0311146)

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Record Information
Version1.0
Created at2022-09-11 06:56:53 UTC
Updated at2022-09-11 06:56:53 UTC
NP-MRD IDNP0311146
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2-imino-1,3-dimethylimidazol-4-yl)acetic acid
Description (2-imino-1,3-dimethylimidazol-4-yl)acetic acid is found in Agelas dispar.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)


  Mrv1652309112208562D          

 13 13  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  7 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.5372    2.1148    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.0857    0.5497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    0.3924    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -0.9446    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -1.7947    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.2942   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.1702   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.1160   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.2081    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.3151    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -0.1791    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    0.8690   -0.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    2.2450   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -2.8420    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.6966    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -1.3479   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -2.3318   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.0006   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.7778   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -1.0577    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    2.8735    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.3338    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    2.6064   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  7 12  1  0
 12 13  1  0
 12  3  1  0
  2  1  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

3D SDF for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)


  Mrv1652309112208562D          

 13 13  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  7 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N=C1N(C)C=C(CC(O)=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2/c1-9-4-5(3-6(11)12)10(2)7(9)8/h4,8H,3H2,1-2H3,(H,11,12)/b8-7+

> <INCHI_KEY>
UZHLDXPPXNMSFH-BQYQJAHWSA-N

> <FORMULA>
C7H11N3O2

> <MOLECULAR_WEIGHT>
169.184

> <EXACT_MASS>
169.085126606

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.927256791736344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)acetic acid

> <JCHEM_LOGP>
-2.059102252412619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9355800081183503

> <JCHEM_PKA_STRONGEST_BASIC>
8.633195000975732

> <JCHEM_POLAR_SURFACE_AREA>
67.63

> <JCHEM_REFRACTIVITY>
55.26050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-imino-1,3-dimethylimidazol-4-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)

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PDB for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  H   UNK     0       2.393   4.390   0.000  0.00  0.00           H+0
HETATM    2  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.052  -2.621   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.773   0.032   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7    3   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)
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SMILES for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)
[H]N=C1N(C)C=C(CC(O)=O)N1C
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INCHI for NP0311146 ((2-imino-1,3-dimethylimidazol-4-yl)acetic acid)
InChI=1S/C7H11N3O2/c1-9-4-5(3-6(11)12)10(2)7(9)8/h4,8H,3H2,1-2H3,(H,11,12)/b8-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11N3O2
Average Mass169.1840 Da
Monoisotopic Mass169.08513 Da
IUPAC Name2-(2-imino-1,3-dimethyl-2,3-dihydro-1H-imidazol-4-yl)acetic acid
Traditional Name(2-imino-1,3-dimethylimidazol-4-yl)acetic acid
CAS Registry NumberNot Available
SMILES
[H]N=C1N(C)C=C(CC(O)=O)N1C
InChI Identifier
InChI=1S/C7H11N3O2/c1-9-4-5(3-6(11)12)10(2)7(9)8/h4,8H,3H2,1-2H3,(H,11,12)/b8-7+
InChI KeyUZHLDXPPXNMSFH-BQYQJAHWSA-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
Agelas disparLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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-2.1ChemAxon
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)8.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.26 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]