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Showing NP-Card for PhosphoribosylformiminoAICAR-phosphate (NP0334811)

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Record Information
Version2.0
Created at2024-09-10 20:03:57 UTC
Updated at2024-09-10 20:03:57 UTC
NP-MRD IDNP0334811
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhosphoribosylformiminoAICAR-phosphate
DescriptionPhosphoribosylformiminoAICAR-phosphate is also known as phosphoribosylformiminoaicar-phosphoric acid. Based on a literature review very few articles have been published on PhosphoribosylformiminoAICAR-phosphate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)


  Mrv2104 05252322362D          

 37 39  0  0  0  0            999 V2000
    7.1889  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426  -13.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751  -14.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946  -14.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -15.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620  -15.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774  -15.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643  -15.8456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122  -15.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512  -16.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744  -13.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141  -13.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151  -14.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000  -15.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205  -14.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054  -15.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304  -15.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8504  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179  -16.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658  -16.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -16.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943  -17.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604  -14.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -13.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4953  -14.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799  -13.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252  -15.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -12.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -11.6164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -10.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 18 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
Download

3D MOL for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)

Download
3D SDF for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)

  Mrv2104 05252322362D          

 37 39  0  0  0  0            999 V2000
    7.1889  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426  -13.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751  -14.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946  -14.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -15.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620  -15.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774  -15.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643  -15.8456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122  -15.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512  -16.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744  -13.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141  -13.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151  -14.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000  -15.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205  -14.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054  -15.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304  -15.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8504  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179  -16.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658  -16.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -16.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943  -17.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604  -14.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -13.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4953  -14.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799  -13.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252  -15.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -12.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -11.6164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -10.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 18 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)

> <INCHI_KEY>
QOUSHGMTBIIAHR-UHFFFAOYNA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.333

> <EXACT_MASS>
577.082239121

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.566990083562985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid

> <JCHEM_LOGP>
-5.499596393332747

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6873312196662253

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2105234958233326

> <JCHEM_PKA_STRONGEST_BASIC>
6.746165667244012

> <JCHEM_POLAR_SURFACE_AREA>
318.20000000000005

> <JCHEM_REFRACTIVITY>
114.57389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(E)-N'-(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)
Download
PDB for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      13.419 -26.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.826 -25.835   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.580 -27.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.857 -26.980   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.087 -28.313   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.436 -29.024   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.971 -28.548   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       9.827 -29.578   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       8.796 -28.434   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.857 -30.723   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.682 -30.609   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.086 -25.692   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.146 -24.329   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      17.388 -26.819   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      18.293 -28.065   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      19.825 -27.904   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.730 -29.150   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      22.270 -29.150   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      20.254 -30.614   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.746 -30.614   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      21.500 -31.519   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      18.789 -31.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.645 -30.060   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      18.469 -32.596   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      23.175 -27.904   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.699 -26.439   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.715 -27.904   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.945 -25.534   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.191 -26.439   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.656 -25.963   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.620 -29.150   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      23.945 -23.994   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.279 -23.224   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      25.279 -21.684   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      26.819 -21.684   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      23.739 -21.684   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      25.279 -20.144   0.000  0.00  0.00           O+0
CONECT    1    2    3   12                                                  
CONECT    2    1    4   13                                                  
CONECT    3    1    5    6                                                  
CONECT    4    2    5   14                                                  
CONECT    5    3    4                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    9   10   11    7                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   18   19   16                                                  
CONECT   18   17   20   25                                                  
CONECT   19   17   21   22                                                  
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   27   18                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29   31                                                  
CONECT   28   26   29   32                                                  
CONECT   29   27   28   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34                                                       
CONECT   34   35   36   37   33                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Download
3D PDB for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)
Download
SMILES for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)
NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O
Download
INCHI for NP0334811 (PhosphoribosylformiminoAICAR-phosphate)
InChI=1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)
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View in JSmol
Synonyms
ValueSource
PhosphoribosylformiminoAICAR-phosphoric acidGenerator
Chemical FormulaC15H25N5O15P2
Average Mass577.3330 Da
Monoisotopic Mass577.08224 Da
IUPAC Name({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid
Traditional Name{5-[(E)-N'-(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O
InChI Identifier
InChI=1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)
InChI KeyQOUSHGMTBIIAHR-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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-5.5ChemAxon
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area318.2 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity114.57 m³·mol⁻¹ChemAxon
Polarizability48.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available