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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:18:00 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062424

Secondary Accession Numbers

HMDB62424

Metabolite Identification

Common Name

5-Phosphoribosyl-4-carboxy-5-aminoimidazole

Description

5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazole-4-carboxylic acid 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. 5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazole-4-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

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

HMDB0062424
     RDKit          3D
5-Phosphoribosyl-4-carboxy-5-aminoimidazole
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.8007   -0.2323    1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    0.3176    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7341   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    0.7057   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    0.2698    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    1.1521   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.1759   -1.7549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.0583   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.5333   -0.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    0.2154   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    0.5179   -1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.2915   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.3819   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.4904   -0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    0.1387    0.5770 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1795   -0.7367    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    1.7240    1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    0.1119   -0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.5495   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.7960    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2629   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.0355   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.9186    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    0.0415    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.1133   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.3431   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.8080    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.5740   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.3333   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.5317    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    2.2263    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    1.0120   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.4556   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.3393    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.4575    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.3059   -1.6916 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
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  2  1  0
 21 10  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END


  Mrv1652305171805132D          

 22 23  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
    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
    2.5663   -5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -5.4492    0.0000 O   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
   -0.2830    1.0573    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
    1.8519   -5.4492    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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18  1  1  0  0  0  0
 14  8  1  0  0  0  0
 20  4  1  0  0  0  0
 21  4  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062424

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)

> <INCHI_KEY>
XFVULMDJZXYMSG-UHFFFAOYSA-N

> <FORMULA>
C9H14N3O9P

> <MOLECULAR_WEIGHT>
339.197

> <EXACT_MASS>
339.046766041

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.185251197795868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.7317525536992675

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.2589051003801788

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1825891616118556

> <JCHEM_PKA_STRONGEST_BASIC>
7.112770228283476

> <JCHEM_POLAR_SURFACE_AREA>
197.58999999999997

> <JCHEM_REFRACTIVITY>
67.31989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062424
     RDKit          3D
5-Phosphoribosyl-4-carboxy-5-aminoimidazole
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.8007   -0.2323    1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    0.3176    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7341   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    0.7057   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    0.2698    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    1.1521   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.1759   -1.7549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.0583   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.5333   -0.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    0.2154   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    0.5179   -1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.2915   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.3819   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.4904   -0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    0.1387    0.5770 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1795   -0.7367    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    1.7240    1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    0.1119   -0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.5495   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.7960    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2629   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.0355   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.9186    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    0.0415    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.1133   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.3431   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.8080    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.5740   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.3333   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.5317    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    2.2263    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    1.0120   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.4556   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.3393    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.4575    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.3059   -1.6916 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
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  2  1  0
 21 10  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  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       3.591  -2.782   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.021  -5.492   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.561  -5.492   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.036  -6.957   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.791  -7.862   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.791  -9.402   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.124 -10.172   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.545  -6.957   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.080  -7.433   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.670  -5.492   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.365  -2.306   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.528   1.974   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.552   1.974   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.457 -10.172   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20   21                                             
CONECT    5    4                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12                                                            
CONECT   14   11   15    8                                                  
CONECT   15   14                                                            
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    1                                                  
CONECT   19   18                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22   12                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0062424
HETATM    1  N1  UNL     1      -2.801  -0.232   1.433  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.907   0.318   0.115  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.035   0.734  -0.549  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.395   0.706  -0.046  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.649   0.270   1.107  1.00  0.00           O  
HETATM    6  O2  UNL     1      -6.469   1.152  -0.802  1.00  0.00           O  
HETATM    7  N2  UNL     1      -3.661   1.176  -1.755  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.320   1.058  -1.893  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.875   0.533  -0.744  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.503   0.215  -0.400  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.375   0.518  -1.408  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.495  -0.291  -1.258  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.567   0.382  -0.425  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.634  -0.490  -0.331  1.00  0.00           O  
HETATM   15  P1  UNL     1       4.908   0.139   0.577  1.00  0.00           P  
HETATM   16  O5  UNL     1       5.180  -0.737   1.784  1.00  0.00           O  
HETATM   17  O6  UNL     1       4.583   1.724   1.074  1.00  0.00           O  
HETATM   18  O7  UNL     1       6.288   0.112  -0.417  1.00  0.00           O  
HETATM   19  C8  UNL     1       1.068  -1.549  -0.579  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.842  -1.796   0.554  1.00  0.00           O  
HETATM   21  C9  UNL     1      -0.341  -1.263  -0.123  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.243  -2.035  -0.864  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.482  -0.919   1.809  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.020   0.041   2.078  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.439   2.113  -1.162  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.766   1.343  -2.770  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.214   0.808   0.493  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.942  -0.574  -2.241  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.829   1.333  -0.930  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.152   0.532   0.587  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.289   2.226   0.294  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.714   1.012  -0.372  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.138  -2.456  -1.216  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.366  -2.339   1.225  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.464  -1.458   0.959  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.786  -2.306  -1.692  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3    9
CONECT    3    4    7
CONECT    4    5    5    6
CONECT    6   25
CONECT    7    8    8
CONECT    8    9   26
CONECT    9   10
CONECT   10   11   21   27
CONECT   11   12
CONECT   12   13   19   28
CONECT   13   14   29   30
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   31
CONECT   18   32
CONECT   19   20   21   33
CONECT   20   34
CONECT   21   22   35
CONECT   22   36
END

HMDB0062424
     RDKit          3D
5-Phosphoribosyl-4-carboxy-5-aminoimidazole
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.8007   -0.2323    1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    0.3176    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7341   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    0.7057   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    0.2698    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    1.1521   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.1759   -1.7549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    1.0583   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.5333   -0.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    0.2154   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    0.5179   -1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.2915   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.3819   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.4904   -0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    0.1387    0.5770 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1795   -0.7367    1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    1.7240    1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    0.1119   -0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.5495   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.7960    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2629   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.0355   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.9186    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    0.0415    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4389    2.1133   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.3431   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.8080    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.5740   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.3333   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.5317    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    2.2263    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    1.0120   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.4556   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.3393    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.4575    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.3059   -1.6916 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
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  2  1  0
 21 10  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazole-4-carboxylate	Generator
4-Carboxy-5-aminoimidazole ribotide	HMDB
5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide	HMDB
5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide monophosphate	HMDB
5-Amino-4-imidazolecarboxamide ribofuranoside 5'-monophosphate	HMDB
AICA Ribonucleotide	HMDB
AICA Ribonucleotide, (D-ribofuranosyl)-isomer	HMDB
AICAR	HMDB
AICAriboside 5'-monophosphate	HMDB
Aminoimidazole carboxamide ribonucleotide	HMDB
Z-Nucleotide	HMDB
ZMP	HMDB

Chemical Formula

C₉H₁₄N₃O₉P

Average Molecular Weight

339.197

Monoisotopic Molecular Weight

339.046766041

IUPAC Name

5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazole-4-carboxylic acid

Traditional Name

5-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)

InChI Key

XFVULMDJZXYMSG-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
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Imidazole-4-carbonyl group
Alkyl phosphate
Phosphoric acid ester
Aminoimidazole
Organic phosphoric acid derivative
N-substituted imidazole
Azole
Vinylogous amide
Tetrahydrofuran
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Amino acid
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Primary amine
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	6.04 g/l	ALOGPS
LogP	-1.20	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	7.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.32 m³·mol⁻¹	ChemAxon
Polarizability	28.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	167.262	30932474
DeepCCS	[M-H]-	164.905	30932474
DeepCCS	[M-2H]-	197.833	30932474
DeepCCS	[M+Na]+	173.356	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	169.4	32859911
AllCCS	[M+NH4]+	175.1	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	166.9	32859911
AllCCS	[M+Na-2H]-	166.7	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Phosphoribosyl-4-carboxy-5-aminoimidazole	NC1=C(N=CN1C1OC(COP(O)(O)=O)C(O)C1O)C(O)=O	3724.7	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole	NC1=C(N=CN1C1OC(COP(O)(O)=O)C(O)C1O)C(O)=O	2544.5	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole	NC1=C(N=CN1C1OC(COP(O)(O)=O)C(O)C1O)C(O)=O	3185.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N)C1O	3146.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)O)=C1N	3133.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O)C2O)C=N1	3066.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)O)=C2N)C(O)C1O	3198.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O)C1O	3218.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O)C=N1	3012.2	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=C2N)C(O)C1O)O[Si](C)(C)C	3164.2	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O	3199.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #12	C[Si](C)(C)N(C1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O)C1O)[Si](C)(C)C	3226.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N)C1O[Si](C)(C)C	3107.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O	3146.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	3171.2	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C)C=N1	2994.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N	3131.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C	3164.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O)C=N1	3049.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O)C1O	3082.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2965.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C	3011.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N	3054.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3110.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3140.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O)C=N1	3002.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #15	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O	3041.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O)C=N1	3028.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3124.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3176.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3003.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #3	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	3021.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O[Si](C)(C)C	3057.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3115.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O	3071.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3120.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3151.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2986.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2942.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2843.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4410.7	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3120.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3077.6	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #10	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	4003.0	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2933.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	2896.4	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	4317.4	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3002.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2957.8	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4337.6	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C)C=N1	2976.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C)C=N1	3098.4	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C)C=N1	4318.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3062.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3008.8	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3860.8	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3108.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3085.7	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	4018.6	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #16	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3004.2	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #16	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3027.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #16	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4172.6	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O)C=N1	3006.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O)C=N1	3115.1	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O)C=N1	4123.8	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #18	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3121.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #18	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3147.5	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #18	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	3870.2	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2966.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2950.4	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4471.9	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2966.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	2886.9	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	4303.2	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3018.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2953.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4312.8	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O)C=N1	2993.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O)C=N1	3096.6	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O)C=N1	4305.0	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O[Si](C)(C)C	3013.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O[Si](C)(C)C	2885.5	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O[Si](C)(C)C	4130.9	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3063.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2949.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3945.6	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3105.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3070.5	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	4157.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3080.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3003.8	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3828.8	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2915.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2853.0	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	4101.9	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	3003.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	3044.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	3815.7	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3076.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3067.5	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3615.0	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O)C=N1	3006.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O)C=N1	3103.3	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O)C=N1	3700.4	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2976.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2934.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4005.7	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2987.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3049.0	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3885.1	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3003.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2968.3	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3914.1	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3025.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3037.3	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3800.4	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3049.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2970.5	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3541.4	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3095.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3009.1	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3665.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3104.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3059.4	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #8	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	3594.1	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2988.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2979.9	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,5TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3944.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2975.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2952.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3660.3	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3019.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2990.0	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3509.3	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3047.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3023.9	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=N1	3468.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3091.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	2990.7	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C	3344.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	3030.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	3033.1	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=N1	3487.9	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3062.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	2984.7	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N(C2OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=N1	3275.9	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N)C1O	3416.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)O)=C1N	3400.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O)C2O)C=N1	3329.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)O)=C2N)C(O)C1O	3433.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O)C1O	3440.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3482.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=C2N)C(O)C1O)O[Si](C)(C)C(C)(C)C	3627.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3647.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O)C1O)[Si](C)(C)C(C)(C)C	3614.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N)C1O[Si](C)(C)C(C)(C)C	3541.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O	3590.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3610.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3469.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)O)=C1N	3582.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3607.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	3500.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O)C1O	3525.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3606.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3639.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #11	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(C(=O)O)=C1N	3727.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3769.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3729.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	3669.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3707.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O)C=N1	3671.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3802.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3773.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3662.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3643.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)O)=C2N)C1O[Si](C)(C)C(C)(C)C	3693.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3730.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #6	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(C(=O)O)=C2N)C1O	3740.9	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3774.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3736.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3648.2	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3812.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	3562.9	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=N1	4510.6	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3876.3	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3798.8	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	4126.1	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3794.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3577.1	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	4441.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3828.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3693.1	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4426.0	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3792.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	3831.1	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O)C(O)C2O[Si](C)(C)C(C)(C)C)C=N1	4320.4	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	3885.5	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	3700.4	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	4068.7	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3867.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3806.8	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4138.8	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3835.2	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3681.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4331.2	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	3829.7	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	3826.0	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C2O)C=N1	4208.6	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=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	3893.6	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=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	3808.3	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC(C(=O)O)=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	4070.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3754.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3679.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4516.5	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(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)C2O)C=N1	3812.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(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)C2O)C=N1	3565.9	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N)N(C2OC(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)C2O)C=N1	4428.3	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3843.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3682.4	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4404.2	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3801.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	3829.3	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C2OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C2O)C=N1	4310.0	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #6	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(C(=O)O)=C2N)C1O[Si](C)(C)C(C)(C)C	3854.4	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #6	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(C(=O)O)=C2N)C1O[Si](C)(C)C(C)(C)C	3581.3	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #6	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(C(=O)O)=C2N)C1O[Si](C)(C)C(C)(C)C	4271.4	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	3871.0	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	3675.3	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	4108.1	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3840.8	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3783.2	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC(C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4219.1	Standard polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	3901.1	Semi standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	3690.1	Standard non polar	33892256
5-Phosphoribosyl-4-carboxy-5-aminoimidazole,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=C(C(=O)O)N=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	4040.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 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-Phosphoribosyl-4-carboxy-5-aminoimidazole 10V, Positive-QTOF	splash10-004i-0904000000-b585c001012cf0504189	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 20V, Positive-QTOF	splash10-01t9-1900000000-fcaa925c3ccfd98d0563	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 40V, Positive-QTOF	splash10-004i-7900000000-33d7ea9ab966fc024a80	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 10V, Negative-QTOF	splash10-004r-6819000000-4e92051e948e4b0a1d56	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 20V, Negative-QTOF	splash10-004i-9300000000-1b2b8da5eb5f9f015dda	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 40V, Negative-QTOF	splash10-004i-9000000000-54c0da6c6c129f19952e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 10V, Negative-QTOF	splash10-000i-3009000000-ff79299d0fd8156f9b05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 20V, Negative-QTOF	splash10-004i-9000000000-a211e114c93b066eaf36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 40V, Negative-QTOF	splash10-004i-9100000000-bfdd206a6413421623ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 10V, Positive-QTOF	splash10-0006-0539000000-deee029059e464053ab9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 20V, Positive-QTOF	splash10-03di-2900000000-c7cafadad92d61fbb8a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Phosphoribosyl-4-carboxy-5-aminoimidazole 40V, Positive-QTOF	splash10-01u0-7900000000-97962f3ed9f96ac07b6a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

1010

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-Phosphoribosyl-4-carboxy-5-aminoimidazole (HMDB0062424)

MOL for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

3D MOL for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

3D SDF for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

3D-SDF for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

PDB for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

3D PDB for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

SMILES for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

INCHI for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

Structure for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

3D Structure for HMDB0062424 (5-Phosphoribosyl-4-carboxy-5-aminoimidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra