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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:28:26 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062575

Secondary Accession Numbers

HMDB62575

Metabolite Identification

Common Name

5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium

Description

1-(5-o-phosphonopentofuranosyl)-1h-imidazol-5-amine belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. 1-(5-o-phosphonopentofuranosyl)-1h-imidazol-5-amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0062575
     RDKit          3D
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.0463    1.8655    1.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    0.9696    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.1960    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615    0.0615   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.8385   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.2785    0.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.9596    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.2800    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.1245   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.1759    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    0.5966   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    0.6595    0.0057 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0971   -0.5040   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.5376    1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    2.0705   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.8483   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -1.9335   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -1.2488   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.5535   -1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.6440    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.7656    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    2.1010    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -1.8307   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -1.9465    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.1426   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.8198    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.8653    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    0.9230    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    2.7708   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.3434   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -2.3010   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.5603   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -3.1326   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6  2  1  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END


  Mrv1652305171808032D          

 19 20  0  0  0  0            999 V2000
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    1.0573    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    1.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -3.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.0573    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17  1  1  0  0  0  0
 13  9  1  0  0  0  0
 19  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062575

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CN=CN1C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)

> <INCHI_KEY>
PDACUKOKVHBVHJ-UHFFFAOYSA-N

> <FORMULA>
C8H14N3O7P

> <MOLECULAR_WEIGHT>
295.188

> <EXACT_MASS>
295.056936801

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.819043310153152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.327418831734291

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.241083773685139

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2247155782015908

> <JCHEM_PKA_STRONGEST_BASIC>
7.91802533324912

> <JCHEM_POLAR_SURFACE_AREA>
160.29

> <JCHEM_REFRACTIVITY>
60.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(5-aminoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062575
     RDKit          3D
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.0463    1.8655    1.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    0.9696    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.1960    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615    0.0615   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.8385   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.2785    0.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.9596    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.2800    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.1245   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.1759    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    0.5966   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    0.6595    0.0057 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0971   -0.5040   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.5376    1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    2.0705   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.8483   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -1.9335   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -1.2488   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.5535   -1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.6440    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.7656    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    2.1010    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -1.8307   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -1.9465    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.1426   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.8198    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.8653    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    0.9230    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    2.7708   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.3434   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -2.3010   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.5603   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -3.1326   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6  2  1  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.012   0.434   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       1.012   1.974   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       1.012   3.514   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.528   1.974   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.591  -2.782   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.021  -5.492   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.561  -5.492   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.036  -6.957   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.791  -7.862   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.545  -6.957   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.080  -7.433   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.670  -5.492   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.365  -2.306   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.552   1.974   0.000  0.00  0.00           O+0
CONECT    1    2    7   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   19                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    9                                                  
CONECT   14   13                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18    1                                                  
CONECT   18   17                                                            
CONECT   19    4                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0062575
HETATM    1  N1  UNL     1      -2.046   1.866   1.064  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.019   0.970   0.545  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.373   1.196   0.385  1.00  0.00           C  
HETATM    4  N2  UNL     1      -4.861   0.062  -0.136  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.878  -0.838  -0.300  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.730  -0.278   0.122  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.460  -0.960   0.094  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.457  -0.280   0.737  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.478   0.124  -0.174  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.881   0.176   0.389  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.760   0.597  -0.608  1.00  0.00           O  
HETATM   12  P1  UNL     1       4.335   0.660   0.006  1.00  0.00           P  
HETATM   13  O3  UNL     1       5.097  -0.504  -0.581  1.00  0.00           O  
HETATM   14  O4  UNL     1       4.278   0.538   1.712  1.00  0.00           O  
HETATM   15  O5  UNL     1       5.130   2.071  -0.458  1.00  0.00           O  
HETATM   16  C7  UNL     1       0.425  -0.848  -1.331  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.248  -1.933  -1.009  1.00  0.00           O  
HETATM   18  C8  UNL     1      -1.038  -1.249  -1.304  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.249  -2.553  -1.685  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.629   2.644   0.482  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.724   1.766   2.045  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.885   2.101   0.637  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.023  -1.831  -0.705  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.613  -1.947   0.612  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.201   1.143  -0.523  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.976   0.820   1.259  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.187  -0.865   0.681  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.110   0.923   2.106  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.519   2.771  -0.777  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.720  -0.343  -2.258  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.908  -2.301  -0.151  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.602  -0.560  -1.979  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.668  -3.133  -1.145  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    6
CONECT    3    4   22
CONECT    4    5    5
CONECT    5    6   23
CONECT    6    7
CONECT    7    8   18   24
CONECT    8    9
CONECT    9   10   16   25
CONECT   10   11   26   27
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   28
CONECT   15   29
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   32
CONECT   19   33
END

HMDB0062575
     RDKit          3D
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
 33 34  0  0  0  0  0  0  0  0999 V2000
   -2.0463    1.8655    1.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    0.9696    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.1960    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615    0.0615   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.8385   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.2785    0.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.9596    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.2800    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.1245   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.1759    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    0.5966   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346    0.6595    0.0057 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0971   -0.5040   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.5376    1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    2.0705   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.8483   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -1.9335   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -1.2488   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.5535   -1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.6440    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.7656    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    2.1010    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -1.8307   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -1.9465    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.1426   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.8198    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.8653    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    0.9230    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    2.7708   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.3434   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -2.3010   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.5603   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -3.1326   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6  2  1  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Amino-1-(5-phospho-D-ribosyl)imidazole	HMDB

Chemical Formula

C₈H₁₄N₃O₇P

Average Molecular Weight

295.188

Monoisotopic Molecular Weight

295.056936801

IUPAC Name

{[5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[5-(5-aminoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=CN=CN1C1OC(COP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)

InChI Key

PDACUKOKVHBVHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Imidazole ribonucleoside
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Aminoimidazole
Alkyl phosphate
Phosphoric acid ester
N-substituted imidazole
Organic phosphoric acid derivative
Heteroaromatic compound
Azole
Tetrahydrofuran
Imidazole
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Organic oxide
Primary amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organopnictogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	45.7 g/l	ALOGPS
LogP	-1.18	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-4.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	160.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	24.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.991	30932474
DeepCCS	[M-H]-	154.633	30932474
DeepCCS	[M-2H]-	187.944	30932474
DeepCCS	[M+Na]+	163.084	30932474
AllCCS	[M+H]+	164.7	32859911
AllCCS	[M+H-H2O]+	161.3	32859911
AllCCS	[M+NH4]+	167.8	32859911
AllCCS	[M+Na]+	168.7	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	158.1	32859911
AllCCS	[M+HCOO]-	158.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium	NC1=CN=CN1C1OC(COP(O)(O)=O)C(O)C1O	3636.5	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium	NC1=CN=CN1C1OC(COP(O)(O)=O)C(O)C1O	2380.7	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium	NC1=CN=CN1C1OC(COP(O)(O)=O)C(O)C1O	2801.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N)C1O	2778.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N	2773.0	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N)C(O)C1O	2791.4	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TMS,isomer #4	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O	2836.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N)C1O[Si](C)(C)C	2753.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O	2755.1	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #3	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	2811.0	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC=C1N	2750.3	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #5	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C	2805.6	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #6	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N)C(O)C1O)O[Si](C)(C)C	2744.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #7	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O	2823.1	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TMS,isomer #8	C[Si](C)(C)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O)[Si](C)(C)C	2850.6	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C	2726.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C	2574.8	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C	3969.1	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	2816.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	2840.0	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3792.4	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #2	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2804.6	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #2	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2662.0	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #2	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4164.4	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O	2711.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O	2638.3	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O	3887.7	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #4	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2805.3	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #4	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2697.2	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #4	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3991.7	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	2785.7	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	2810.7	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3988.7	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N	2699.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N	2636.8	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N	3901.1	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #7	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2792.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #7	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2699.4	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #7	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4013.8	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	2782.3	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	2818.9	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	4002.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #9	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	2781.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #9	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	2783.7	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TMS,isomer #9	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3877.4	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C	2661.1	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C	2608.7	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C	3672.3	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #2	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2754.1	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #2	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2673.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #2	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3719.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2764.7	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2790.9	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3600.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #4	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2757.6	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #4	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2741.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #4	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3629.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	2770.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	2794.9	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3498.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #6	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2743.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #6	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2748.5	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #6	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3658.0	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	2764.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	2805.3	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	3514.5	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2769.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2882.1	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3387.0	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #1	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2715.4	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #1	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2699.0	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #1	C[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3382.1	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2746.4	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2736.5	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3197.3	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	2758.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	2791.5	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3151.0	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	2746.1	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	2805.2	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C)[Si](C)(C)C	3170.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2754.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2729.8	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2943.7	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N)C1O	3063.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N	3054.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N)C(O)C1O	3037.1	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O	3080.7	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N)C1O[Si](C)(C)C(C)(C)C	3231.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O	3231.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3272.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N	3227.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3270.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N)C(O)C1O)O[Si](C)(C)C(C)(C)C	3217.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3282.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O)[Si](C)(C)C(C)(C)C	3292.2	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C(C)(C)C	3403.0	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C(C)(C)C	3178.9	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C(C)(C)C	4093.8	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3467.6	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3411.4	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3907.5	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3445.6	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3297.3	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4255.2	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O	3388.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O	3197.0	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O	4012.3	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3466.4	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3317.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4120.7	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3443.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3423.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	4037.2	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N	3380.7	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N	3195.8	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N	4025.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3464.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3321.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4143.1	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3426.9	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4050.2	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3463.0	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3337.9	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4038.9	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C(C)(C)C	3539.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C(C)(C)C	3305.2	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N)C1O[Si](C)(C)C(C)(C)C	3861.2	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3622.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3431.3	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3913.7	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3616.0	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3562.8	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3719.9	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3612.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3451.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3853.6	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3632.4	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3568.4	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3653.4	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3602.7	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3461.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3882.2	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.3	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3576.8	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3666.4	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3616.7	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3582.6	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3605.4	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3746.8	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3546.4	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3726.5	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3783.0	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3655.7	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3507.0	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3764.5	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3662.2	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3480.5	Standard polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3752.9	Semi standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.5	Standard non polar	33892256
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3498.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 10V, Positive-QTOF	splash10-001i-9130000000-de16a8edefff764ede23	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 20V, Positive-QTOF	splash10-001i-9000000000-bc208d5e6901ebc770c7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 40V, Positive-QTOF	splash10-001i-9000000000-8d5279421736d1f93fdc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 10V, Negative-QTOF	splash10-0036-9060000000-210f738900fb5c41db50	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 20V, Negative-QTOF	splash10-0059-9000000000-d956d892fb1bcc9c4da7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 40V, Negative-QTOF	splash10-004i-9000000000-3a6427d4fb68501438d0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 10V, Negative-QTOF	splash10-002f-9080000000-e3666a5af349af6427f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 20V, Negative-QTOF	splash10-004i-9000000000-2dd173dfe9a30642b89d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 40V, Negative-QTOF	splash10-004i-9000000000-7c5243a801196e080ddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 10V, Positive-QTOF	splash10-0002-2490000000-7dd58fcac26f75e7c46f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 20V, Positive-QTOF	splash10-001i-9000000000-6dd5f8e7028cd1ab65d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium 40V, Positive-QTOF	splash10-001i-9000000000-7542d4d80a10b03631f0	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium (HMDB0062575)

MOL for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

3D MOL for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

3D SDF for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

3D-SDF for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

PDB for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

3D PDB for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

SMILES for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

INCHI for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

Structure for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

3D Structure for HMDB0062575 (5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra