Np mrd loader

Showing NP-Card for Phosphoribulosylformimino-AICAR-phosphate (NP0334812)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 20:04:12 UTC
Updated at2024-09-10 20:04:12 UTC
NP-MRD IDNP0334812
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhosphoribulosylformimino-AICAR-phosphate
DescriptionPhosphoribulosylformimino-AICAR-P, also known as prfar, belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. Phosphoribulosylformimino-AICAR-P is a very strong basic compound (based on its pKa). Phosphoribulosylformimino-AICAR-P exists in all living species, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)


  Mrv0541 02241203542D          

 37 38  0  0  1  0            999 V2000
    6.2245  -12.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -12.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -11.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679  -14.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -14.4990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3679  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -15.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -14.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0824  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7969  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5113  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2258  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -15.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120  -16.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5316  -16.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190  -16.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -17.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144  -16.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705  -17.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1511  -14.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5990  -13.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047  -14.2585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0115  -13.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8185  -13.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4316  -12.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192  -14.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6760  -12.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -11.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253  -11.0916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790  -10.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716  -11.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897  -10.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -15.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -14.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -13.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  1  2  1  0  0  0  0
  7  6  1  1  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 13 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 22 15  1  1  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 30 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 30 31  1  0  0  0  0
 35  9  2  0  0  0  0
 10 36  1  6  0  0  0
 37 10  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
Download

3D MOL for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)

Download
3D SDF for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)

  Mrv0541 02241203542D          

 37 38  0  0  1  0            999 V2000
    6.2245  -12.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -12.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -11.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679  -14.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -14.4990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3679  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -15.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -14.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0824  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7969  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5113  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2258  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -15.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120  -16.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5316  -16.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190  -16.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -17.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144  -16.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705  -17.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1511  -14.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5990  -13.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047  -14.2585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0115  -13.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8185  -13.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4316  -12.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192  -14.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6760  -12.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -11.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253  -11.0916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790  -10.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716  -11.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897  -10.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -15.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -14.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -13.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  1  2  1  0  0  0  0
  7  6  1  1  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 13 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 22 15  1  1  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 30 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 30 31  1  0  0  0  0
 35  9  2  0  0  0  0
 10 36  1  6  0  0  0
 37 10  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1

> <INCHI_KEY>
BLKFNHOCHNCLII-IIZOACFYSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.230933805959594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-5.737363277603536

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7934181691373459

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2972421904531268

> <JCHEM_PKA_STRONGEST_BASIC>
7.349247737604749

> <JCHEM_POLAR_SURFACE_AREA>
326.03999999999996

> <JCHEM_REFRACTIVITY>
116.21229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R)-5-[(E)-N'-{5-carbamoyl-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)
Download
PDB for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)
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  O   UNK     0      11.619 -23.985   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      11.619 -22.445   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      13.159 -22.445   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.079 -22.445   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.619 -20.905   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.620 -26.295   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.287 -27.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.620 -29.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.287 -28.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.953 -26.295   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.954 -28.605   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      18.288 -29.375   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.621 -28.605   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.955 -29.375   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      22.362 -28.749   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      21.116 -30.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.392 -29.893   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      22.622 -31.227   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      19.971 -31.937   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.507 -31.461   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      20.292 -33.443   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      22.682 -27.242   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.651 -26.098   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.089 -26.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.421 -24.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.928 -25.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.072 -24.054   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.423 -27.386   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.795 -23.357   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.700 -22.111   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      22.074 -20.704   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      23.481 -20.078   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.667 -21.331   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.447 -19.298   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.953 -29.375   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.619 -27.065   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.953 -24.755   0.000  0.00  0.00           C+0
CONECT    1    2   37                                                       
CONECT    2    3    4    5    1                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7                                                            
CONECT    7    6    9   10                                                  
CONECT    8    9   11                                                       
CONECT    9    7    8   35                                                  
CONECT   10    7   36   37                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   15   16   13                                                  
CONECT   15   14   17   22                                                  
CONECT   16   14   18   19                                                  
CONECT   17   15   18                                                       
CONECT   18   16   17                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   24   15                                                  
CONECT   23   22   25                                                       
CONECT   24   22   26   28                                                  
CONECT   25   23   26   29                                                  
CONECT   26   24   25   27                                                  
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31                                                       
CONECT   31   32   33   34   30                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10    1                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

Download
3D PDB for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)
Download
SMILES for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)
O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
Download
INCHI for NP0334812 (Phosphoribulosylformimino-AICAR-phosphate)
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1
Download
View in JSmol
Synonyms
ValueSource
Phosphoribulosyl-formimino-aicar-pHMDB
Phosphoribulosylformiminoaicar-phosphateHMDB
PrfarHMDB
Chemical FormulaC15H25N5O15P2
Average Mass577.3310 Da
Monoisotopic Mass577.08224 Da
IUPAC Name{[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
Traditional Name[(2R,3R)-5-[(E)-N'-{5-carbamoyl-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1
InChI KeyBLKFNHOCHNCLII-IIZOACFYSA-N
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 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.
KingdomOrganic compounds  
Super ClassNucleosides, nucleotides, and analogues  
ClassImidazole ribonucleosides and ribonucleotides  
Sub Class1-ribosyl-imidazolecarboxamides  
Direct Parent1-ribosyl-imidazolecarboxamides  
Alternative Parents
Substituents
  • 1-ribosyl-imidazolecarboxamide
    • 

  • Pentose-5-phosphate
    • 

  • Pentose phosphate
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Pentose monosaccharide
    • 

  • Monosaccharide phosphate
    • 

  • 2-heteroaryl carboxamide
    • 

  • Monoalkyl phosphate
    • 

  • Imidazole-4-carbonyl group
    • 

  • Organic phosphoric acid derivative
    • 

  • Alkyl phosphate
    • 

  • Beta-hydroxy ketone
    • 

  • Acyloin
    • 

  • Phosphoric acid ester
    • 

  • N-substituted imidazole
    • 

  • Monosaccharide
    • 

  • Alpha-hydroxy ketone
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Amidine
    • 

  • Carboxylic acid derivative
    • 

  • Formamidine
    • 

  • Carboxylic acid amidine
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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-2ALOGPS
logP-5.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.3ChemAxon
pKa (Strongest Basic)7.35ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area326.04 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity116.21 m³·mol⁻¹ChemAxon
Polarizability48.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012278  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028910  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC04916  
BioCyc IDPHOSPHORIBULOSYL-FORMIMINO-AICAR-P  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481398  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available