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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:22:03 UTC

Update Date

2021-09-14 15:16:34 UTC

HMDB ID

HMDB0012268

Secondary Accession Numbers

HMDB12268

Metabolite Identification

Common Name

N5-Carboxyaminoimidazole ribonucleotide

Description

N5-Carboxyaminoimidazole ribonucleotide is an intermediate in purine nucleotides de novo biosynthesis. Purine nucleotides participate in many aspects of cellular metabolism including the structure of DNA and RNA, serving as enzyme cofactors, functioning in cellular signaling, acting as phosphate group donors, and generating cellular energy. Maintenance of the proper balance of intracellular pools of these nucleotides is critical to normal function. This occurs through a combination of de novo biosynthesis and salvage pathways for pre-existing purine bases, nucleosides and nucleotides. The de novo biosynthetic pathway for purine nucleotides is highly conserved among organisms, but its regulation and the organization of the genes encoding the enzymes vary. The fourteen step pathway contains ten steps that branch at inosine-5'-phosphate to form adenosine-5'-phosphate and guanosine-5'-phosphate, each in two steps.

Structure

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

HMDB0012268
     RDKit          3D
N5-Carboxyaminoimidazole ribonucleotide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8579    1.0946   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.6030    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.7171    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    1.0619    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.0781   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.8495   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.8233   -1.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.6930   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.6309   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.1474    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.7053   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.0873   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.8755   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.1190   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    0.8613    0.1071 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8519    1.1589    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -0.1902   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.3232   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.2548    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.4258    0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.2637    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.5082    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    3.5630    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.5266    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.7205   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -2.3545   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.3900    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0035   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.8668   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.0203    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -0.2648   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    2.8999   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.0432   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.3327    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.0716    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.2249    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  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  5  1  0
 21 10  1  0
  3 23  1  0
  4 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

  Mrv0541 02241203542D          

 22 23  0  0  0  0            999 V2000
   15.0263   -9.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0263  -11.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3045  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -12.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -11.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8439   -9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -10.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6286   -9.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5346  -13.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -12.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724  -10.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308   -9.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -11.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -13.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -11.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -12.5110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012268

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)

> <INCHI_KEY>
JHLXDWGVSYMXPL-UHFFFAOYSA-N

> <FORMULA>
C9H14N3O9P

> <MOLECULAR_WEIGHT>
339.1959

> <EXACT_MASS>
339.046765573

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38011029681859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-3.4212731610733864

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.2551828758389445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1822089997363596

> <JCHEM_PKA_STRONGEST_BASIC>
5.825351746342738

> <JCHEM_POLAR_SURFACE_AREA>
183.6

> <JCHEM_REFRACTIVITY>
67.4528

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-ylcarbamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012268
     RDKit          3D
N5-Carboxyaminoimidazole ribonucleotide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8579    1.0946   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.6030    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.7171    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    1.0619    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.0781   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.8495   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.8233   -1.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.6930   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.6309   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.1474    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.7053   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.0873   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.8755   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.1190   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    0.8613    0.1071 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8519    1.1589    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -0.1902   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.3232   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.2548    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.4258    0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.2637    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.5082    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    3.5630    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.5266    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.7205   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -2.3545   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.3900    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0035   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.8668   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.0203    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -0.2648   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    2.8999   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.0432   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.3327    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.0716    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.2249    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  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  5  1  0
 21 10  1  0
  3 23  1  0
  4 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      28.049 -18.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.428 -22.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.049 -20.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.968 -22.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.585 -18.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.874 -23.266   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.339 -22.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.339 -21.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.975 -18.250   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      28.953 -19.575   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      25.440 -17.774   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      26.585 -20.345   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      23.398 -24.731   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      26.585 -23.695   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.655 -19.757   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.831 -17.220   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      19.119 -21.814   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.119 -24.894   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.579 -23.354   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.658 -23.354   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.874 -20.774   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      19.119 -23.354   0.000  0.00  0.00           P+0
CONECT    1   10    5                                                       
CONECT    2    4   20                                                       
CONECT    3   12   10                                                       
CONECT    4    2    6   21                                                  
CONECT    5    1   12   11                                                  
CONECT    6    4   13    7                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7   21   12                                                  
CONECT    9   11   15   16                                                  
CONECT   10    1    3                                                       
CONECT   11    5    9                                                       
CONECT   12    3    5    8                                                  
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17   22                                                            
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20    2   22                                                       
CONECT   21    4    8                                                       
CONECT   22   17   18   19   20                                             
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0012268
HETATM    1  O1  UNL     1      -5.858   1.095  -0.462  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.986   1.603   0.273  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.347   2.717   1.010  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.699   1.062   0.342  1.00  0.00           N  
HETATM    5  C2  UNL     1      -3.272  -0.078  -0.390  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.990  -0.850  -1.274  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.164  -1.823  -1.722  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.957  -1.693  -1.155  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.030  -0.631  -0.346  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.913  -0.147   0.465  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.084   0.705  -0.222  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.089   0.087  -0.508  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.307   0.875  -0.010  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.421   0.119  -0.376  1.00  0.00           O  
HETATM   15  P1  UNL     1       4.860   0.861   0.107  1.00  0.00           P  
HETATM   16  O5  UNL     1       4.852   1.159   1.600  1.00  0.00           O  
HETATM   17  O6  UNL     1       6.131  -0.190  -0.284  1.00  0.00           O  
HETATM   18  O7  UNL     1       5.093   2.323  -0.712  1.00  0.00           O  
HETATM   19  C8  UNL     1       1.141  -1.255   0.135  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.267  -1.426   0.943  1.00  0.00           O  
HETATM   21  C9  UNL     1      -0.077  -1.264   1.022  1.00  0.00           C  
HETATM   22  O9  UNL     1      -0.667  -2.508   0.941  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.730   3.563   0.621  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.000   1.527   0.976  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.030  -0.721  -1.574  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.105  -2.354  -1.347  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.353   0.390   1.329  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.181   0.003  -1.630  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.315   1.867  -0.504  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.225   1.020   1.078  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.134  -0.265  -1.272  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.641   2.900  -0.123  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.160  -2.043  -0.617  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.268  -2.333   1.298  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.202  -1.072   2.081  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.025  -3.225   0.665  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24
CONECT    5    6    6    9
CONECT    6    7   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

HMDB0012268
     RDKit          3D
N5-Carboxyaminoimidazole ribonucleotide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8579    1.0946   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.6030    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.7171    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    1.0619    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.0781   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.8495   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.8233   -1.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.6930   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.6309   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.1474    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.7053   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.0873   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.8755   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.1190   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    0.8613    0.1071 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8519    1.1589    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -0.1902   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.3232   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.2548    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.4258    0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.2637    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.5082    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    3.5630    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.5266    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.7205   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -2.3545   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.3900    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0035   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.8668   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.0203    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -0.2648   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    2.8999   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.0432   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.3327    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.0716    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.2249    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  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  5  1  0
 21 10  1  0
  3 23  1  0
  4 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

Not Available

Chemical Formula

C₉H₁₄N₃O₉P

Average Molecular Weight

339.1959

Monoisotopic Molecular Weight

339.046765573

IUPAC Name

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

Traditional Name

3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-ylcarbamic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O

InChI Identifier

InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)

InChI Key

JHLXDWGVSYMXPL-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
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Carbamic acid
Carbamic acid derivative
Carbonic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012268)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Purine Nucleotides De Novo Biosynthesis (PathBank: SMP0002377)
Purine Nucleotides De Novo Biosynthesis (PathBank: SMP0121307)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.61 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	5.83	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.45 m³·mol⁻¹	ChemAxon
Polarizability	28.38 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
DarkChem	[M+H]+	177.234	31661259
DarkChem	[M-H]-	167.191	31661259
DeepCCS	[M+H]+	170.143	30932474
DeepCCS	[M-H]-	167.785	30932474
DeepCCS	[M-2H]-	200.67	30932474
DeepCCS	[M+Na]+	176.236	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]-	166.8	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N5-Carboxyaminoimidazole ribonucleotide	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O	3926.0	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O	2417.4	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O	3131.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N5-Carboxyaminoimidazole ribonucleotide,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2NC(=O)O)C1O	3109.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1NC(=O)O	3110.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TMS,isomer #3	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O	3056.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2NC(=O)O)C(O)C1O	3180.6	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TMS,isomer #5	C[Si](C)(C)N(C(=O)O)C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O	3080.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	3021.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2NC(=O)O)C(O)C1O)O[Si](C)(C)C	3139.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C(O)C1O	3053.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2NC(=O)O)C1O[Si](C)(C)C	3098.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O	3120.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O	3025.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #5	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C	3021.8	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC=C1NC(=O)O	3124.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N(C(=O)O)[Si](C)(C)C	3020.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #8	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O	3072.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TMS,isomer #9	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O)[Si](C)(C)C	2937.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2993.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1NC(=O)O	3054.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC=C1N(C(=O)O)[Si](C)(C)C	2976.6	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #12	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3009.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #13	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2888.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #14	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2980.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #2	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3014.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #3	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2891.6	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O[Si](C)(C)C	3061.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	2979.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O	3056.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O	2978.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #8	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3011.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TMS,isomer #9	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2881.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2957.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2780.7	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #1	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4287.1	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N(C(=O)O)[Si](C)(C)C	2933.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N(C(=O)O)[Si](C)(C)C	2908.2	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC=C1N(C(=O)O)[Si](C)(C)C	3756.9	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #11	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2863.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #11	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	2983.0	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #11	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3772.3	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #2	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2872.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #2	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2890.8	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #2	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4012.2	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #3	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2968.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #3	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2840.9	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #3	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4171.5	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #4	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2873.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #4	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2893.0	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #4	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3895.1	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O[Si](C)(C)C	3004.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O[Si](C)(C)C	2857.0	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O[Si](C)(C)C	3945.7	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	2951.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	2834.4	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	3824.6	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O	2947.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O	2897.7	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O	3733.2	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #8	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2956.6	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #8	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2850.4	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #8	C[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4203.6	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #9	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2865.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #9	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2903.0	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TMS,isomer #9	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3912.6	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #1	C[Si](C)(C)OC(=O)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	2939.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #1	C[Si](C)(C)OC(=O)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	2792.9	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #1	C[Si](C)(C)OC(=O)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	3882.2	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #2	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2875.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #2	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2843.3	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #2	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3554.5	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #3	C[Si](C)(C)OC(=O)N(C1=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	2897.8	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #3	C[Si](C)(C)OC(=O)N(C1=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	2880.3	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #3	C[Si](C)(C)OC(=O)N(C1=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	3498.6	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	2951.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	2824.0	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C)C1O[Si](C)(C)C	3443.0	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #5	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2887.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #5	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2893.4	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,5TMS,isomer #5	C[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3520.2	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,6TMS,isomer #1	C[Si](C)(C)OC(=O)N(C1=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)[Si](C)(C)C	2912.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,6TMS,isomer #1	C[Si](C)(C)OC(=O)N(C1=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)[Si](C)(C)C	2844.5	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,6TMS,isomer #1	C[Si](C)(C)OC(=O)N(C1=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)[Si](C)(C)C	3253.5	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2NC(=O)O)C1O	3367.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1NC(=O)O	3361.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O	3330.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2NC(=O)O)C(O)C1O	3414.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)O)C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O	3328.8	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3483.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2NC(=O)O)C(O)C1O)O[Si](C)(C)C(C)(C)C	3612.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O	3506.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2NC(=O)O)C1O[Si](C)(C)C(C)(C)C	3531.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O	3577.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C1O	3481.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3482.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,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=C1NC(=O)O	3581.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC=C1N(C(=O)O)[Si](C)(C)C(C)(C)C	3479.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3522.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O)[Si](C)(C)C(C)(C)C	3430.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3627.9	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #10	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=C1NC(=O)O	3763.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC=C1N(C(=O)O)[Si](C)(C)C(C)(C)C	3659.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3684.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	3599.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3660.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3683.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3594.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2NC(=O)O)C1O[Si](C)(C)C(C)(C)C	3730.1	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3653.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,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=C2NC(=O)O)C1O	3760.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C1O	3660.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)NC1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3688.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.8	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)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	3828.5	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)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	3505.2	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)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	4353.6	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #10	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(C(=O)O)[Si](C)(C)C(C)(C)C	3793.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #10	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(C(=O)O)[Si](C)(C)C(C)(C)C	3559.1	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #10	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(C(=O)O)[Si](C)(C)C(C)(C)C	3935.3	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)N(C1=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	3756.3	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)N(C1=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	3627.8	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)N(C1=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	3934.9	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.8	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3611.7	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4063.5	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)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	3824.0	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)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	3514.4	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)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	4292.0	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)N(C1=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	3766.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)N(C1=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	3613.4	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)N(C1=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	3987.9	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #5	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=C2NC(=O)O)C1O[Si](C)(C)C(C)(C)C	3900.8	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #5	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=C2NC(=O)O)C1O[Si](C)(C)C(C)(C)C	3540.9	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #5	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=C2NC(=O)O)C1O[Si](C)(C)C(C)(C)C	4150.5	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3811.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3526.3	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC=C2N(C(=O)O)[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3958.7	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #7	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(C(=O)O)[Si](C)(C)C(C)(C)C)C1O	3800.2	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #7	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(C(=O)O)[Si](C)(C)C(C)(C)C)C1O	3543.4	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #7	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(C(=O)O)[Si](C)(C)C(C)(C)C)C1O	3914.4	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)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	3818.7	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)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	3534.0	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)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	4323.3	Standard polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.4	Semi standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3631.0	Standard non polar	33892256
N5-Carboxyaminoimidazole ribonucleotide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)N(C1=CN=CN1C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9612000000-5722225439944434ad4d	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide GC-MS (3 TMS) - 70eV, Positive	splash10-00sm-2943230000-42a0f49332f8e2556acb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 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 - N5-Carboxyaminoimidazole ribonucleotide 10V, Positive-QTOF	splash10-003s-7591000000-970c5624b39645aed12b	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 20V, Positive-QTOF	splash10-001i-9310000000-1441b2dce96bbc5db929	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 40V, Positive-QTOF	splash10-001i-9500000000-23b098a1732126b8098d	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 10V, Negative-QTOF	splash10-00bl-7954000000-9e8d298dc1822d6c25fe	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 20V, Negative-QTOF	splash10-004i-9300000000-82766e450f45b224f699	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 40V, Negative-QTOF	splash10-004i-9000000000-4f2eeb64dca4f0bece49	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 10V, Negative-QTOF	splash10-000i-5009000000-3be6f9a582889568cde0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 20V, Negative-QTOF	splash10-004i-9000000000-529304ccd60c8b1224e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 40V, Negative-QTOF	splash10-004i-9100000000-be9c5bbf9e6de7a0d5ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 10V, Positive-QTOF	splash10-0006-0459000000-29637aceea25bedae288	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 20V, Positive-QTOF	splash10-001i-9700000000-6d24c321dd69983d746f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Carboxyaminoimidazole ribonucleotide 40V, Positive-QTOF	splash10-001i-9600000000-bcb1c202b2f95a2739c8	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

FDB028906

KNApSAcK ID

Not Available

Chemspider ID

35032428

KEGG Compound ID

Not Available

BioCyc ID

CPD0-181

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201011

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 N5-Carboxyaminoimidazole ribonucleotide (HMDB0012268)

MOL for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

3D MOL for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

3D SDF for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

3D-SDF for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

PDB for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

3D PDB for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

SMILES for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

INCHI for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

Structure for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

3D Structure for HMDB0012268 (N5-Carboxyaminoimidazole ribonucleotide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra