Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:34:15 UTC

HMDB ID

HMDB0001517

Secondary Accession Numbers

HMDB01517

Metabolite Identification

Common Name

AICAR

Description

AICAR, also known as Z-nucleotide or ZMP, belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. AICAR is a strong basic compound (based on its pKa). AICAR exists in all living species, ranging from bacteria to humans. Within humans, AICAR participates in a number of enzymatic reactions. In particular, fumaric acid and AICAR can be biosynthesized from SAICAR; which is catalyzed by the enzyme adenylosuccinate lyase. In addition, 10-formyltetrahydrofolate and AICAR can be converted into tetrahydrofolic acid and phosphoribosyl formamidocarboxamide; which is mediated by the enzyme bifunctional purine biosynthesis protein purh. In humans, AICAR is involved in the metabolic disorder called the purine nucleoside phosphorylase deficiency pathway. Outside of the human body, AICAR has been detected, but not quantified in, several different foods, such as cardoons, chayotes, almonds, buffalo currants, and rambutans. This could make AICAR a potential biomarker for the consumption of these foods. AICAR has been used clinically to treat and protect against cardiac ischemic injury. The drug was first used in the 1980s as a method to preserve blood flow to the heart during surgery and is currently of interest as a potential treatment for diabetes by increasing the metabolic activity of tissues by changing the physical composition of muscle. 5-Aminoimidazole-4-carboxamide ribonucleotide is an intermediate in the generation of inosine monophosphate and analog of adenosine monophosphate (AMP) that is capable of stimulating AMP-dependent protein kinase (AMPK) activity.

Structure

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

HMDB0001517
     RDKit          3D
AICAR
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.2176    0.5394    2.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.4794    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.5022    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.3899    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.3516    1.8995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.2680    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.2503   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.1672   -1.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6969    0.7782   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.0620   -1.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9520    0.2549   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.1311    1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    0.5061    1.9316 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9544    0.0819    3.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.3129    1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    2.1839    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -1.4359   -0.8407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8398   -2.4301   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.2951   -1.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -1.6190   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.3241   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.3348   -1.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    1.0382    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.0894    3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.2194    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.5985   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -0.0499   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.4271   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.2853   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.1975    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    2.4583    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -1.6537    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -2.0547   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -1.9543   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.8037   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.5342   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.2031   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21  4  2  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  6
 10 27  1  6
 11 28  1  0
 11 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 18 33  1  0
 19 34  1  1
 20 35  1  0
 22 36  1  0
 22 37  1  0
M  END


  Mrv1652309122018102D          

 22 23  0  0  0  0            999 V2000
10001.7525 9999.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.152210000.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.868710000.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.1522 9999.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5901 9998.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.330910000.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7981 9998.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.615710000.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.900310000.5597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.312410001.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.181210000.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.486610001.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.711810000.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.044410000.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2993 9999.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.1243 9999.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.379210000.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.771510000.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.104110000.5505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.359010001.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.184010001.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.438910000.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
  1 18  1  0  0  0  0
 22  2  1  0  0  0  0
 17 19  1  1  0  0  0
 16  5  1  6  0  0  0
 14  6  1  1  0  0  0
 15  7  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0001517

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NOTGFIUVDGNKRI-UUOKFMHZSA-N

> <FORMULA>
C9H15N4O8P

> <MOLECULAR_WEIGHT>
338.2112

> <EXACT_MASS>
338.062749988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.56573109900927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-4.81241299868757

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.266347985457528

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2245998962218518

> <JCHEM_PKA_STRONGEST_BASIC>
4.804279678031426

> <JCHEM_POLAR_SURFACE_AREA>
203.37999999999997

> <JCHEM_REFRACTIVITY>
69.1421

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aica ribonucleotide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001517
     RDKit          3D
AICAR
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.2176    0.5394    2.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.4794    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.5022    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.3899    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.3516    1.8995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.2680    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.2503   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.1672   -1.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6969    0.7782   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.0620   -1.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9520    0.2549   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.1311    1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    0.5061    1.9316 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9544    0.0819    3.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.3129    1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    2.1839    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -1.4359   -0.8407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8398   -2.4301   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.2951   -1.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -1.6190   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.3241   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.3348   -1.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    1.0382    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.0894    3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.2194    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.5985   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -0.0499   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.4271   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.2853   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.1975    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    2.4583    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -1.6537    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -2.0547   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -1.9543   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.8037   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.5342   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.2031   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21  4  2  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  6
 10 27  1  6
 11 28  1  0
 11 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 18 33  1  0
 19 34  1  1
 20 35  1  0
 22 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 12-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-20         0                                  
HETATM    1  N   UNK     0    8669.9388665.227   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8672.5518666.941   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8673.8888667.711   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0    8672.5518665.399   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8667.7688664.236   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8663.5518667.711   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8664.4238664.252   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8662.2168666.941   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8660.8818667.711   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8661.6508669.049   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8659.5388666.937   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8660.1088669.049   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.1298667.863   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8664.8838666.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3598665.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.8998665.493   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.3758666.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.9738666.789   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8668.7288667.694   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8669.2038669.159   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8670.7438669.159   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0    8671.2198667.694   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2    3    4   22                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5   16                                                            
CONECT    6    8   14                                                       
CONECT    7   15                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   14   17                                                       
CONECT   14   15   13    6                                                  
CONECT   15   14   16    7                                                  
CONECT   16   15   17    5                                                  
CONECT   17   16   13   19                                                  
CONECT   18   22   19    1                                                  
CONECT   19   18   20   17                                                  
CONECT   20   21   19                                                       
CONECT   21   20   22                                                       
CONECT   22   18   21    2                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0001517
HETATM    1  N1  UNL     1       5.218   0.539   2.680  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.767   0.479   1.353  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.586   0.502   0.413  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.340   0.390   1.056  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.296   0.352   1.899  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.146   0.268   1.212  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.423   0.250  -0.094  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.477   0.167  -1.216  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.697   0.778  -0.879  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.748  -0.062  -1.142  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.952   0.255  -0.285  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.649   0.131   1.081  1.00  0.00           O  
HETATM   13  P1  UNL     1      -4.057   0.506   1.932  1.00  0.00           P  
HETATM   14  O4  UNL     1      -3.954   0.082   3.386  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.338  -0.313   1.196  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.265   2.184   1.846  1.00  0.00           O  
HETATM   17  C7  UNL     1      -1.189  -1.436  -0.841  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.840  -2.430  -1.563  1.00  0.00           O  
HETATM   19  C8  UNL     1       0.213  -1.295  -1.443  1.00  0.00           C  
HETATM   20  O8  UNL     1       0.198  -1.619  -2.792  1.00  0.00           O  
HETATM   21  C9  UNL     1       2.765   0.324  -0.218  1.00  0.00           C  
HETATM   22  N4  UNL     1       3.495   0.335  -1.432  1.00  0.00           N  
HETATM   23  H1  UNL     1       6.096   1.038   2.942  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.699   0.089   3.473  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.124   0.219   1.603  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.911   0.599  -2.129  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.083  -0.050  -2.194  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.781  -0.427  -0.525  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.261   1.285  -0.478  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.626   0.197   0.404  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.552   2.458   0.948  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.119  -1.654   0.227  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.996  -2.055  -2.484  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.935  -1.954  -0.901  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.091  -0.804  -3.308  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.954  -0.534  -1.750  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.557   1.203  -1.976  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3    4
CONECT    4    5   21   21
CONECT    5    6    6
CONECT    6    7   25
CONECT    7    8   21
CONECT    8    9   19   26
CONECT    9   10
CONECT   10   11   17   27
CONECT   11   12   28   29
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   30
CONECT   16   31
CONECT   17   18   19   32
CONECT   18   33
CONECT   19   20   34
CONECT   20   35
CONECT   21   22
CONECT   22   36   37
END

HMDB0001517
     RDKit          3D
AICAR
 37 38  0  0  0  0  0  0  0  0999 V2000
    5.2176    0.5394    2.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.4794    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.5022    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.3899    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.3516    1.8995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.2680    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    0.2503   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.1672   -1.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6969    0.7782   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.0620   -1.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9520    0.2549   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.1311    1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    0.5061    1.9316 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9544    0.0819    3.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.3129    1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    2.1839    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -1.4359   -0.8407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8398   -2.4301   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.2951   -1.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -1.6190   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.3241   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.3348   -1.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    1.0382    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.0894    3.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.2194    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.5985   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -0.0499   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.4271   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.2853   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.1975    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    2.4583    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -1.6537    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -2.0547   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -1.9543   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.8037   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.5342   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.2031   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21  4  2  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  6
 10 27  1  6
 11 28  1  0
 11 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  1
 18 33  1  0
 19 34  1  1
 20 35  1  0
 22 36  1  0
 22 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide	ChEBI
5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide	ChEBI
5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide	ChEBI
5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide	ChEBI
5-Aminoimidazole-4-carboxamide ribotide	ChEBI
5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole	ChEBI
Acadesine 5'-monophosphate	ChEBI
AICA-Ribonucleotide	ChEBI
5-Amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide	Kegg
Acadesine 5'-monophosphoric acid	Generator
5-Amino-1-(5-phospho-b-D-ribosyl)imidazole-4-carboxamide	Generator
5-Amino-1-(5-phospho-β-D-ribosyl)imidazole-4-carboxamide	Generator
5'-p-Ribosyl-5-amino-4-imidazole carboxamide	HMDB
5'-Phosphoribosyl-5-amino-4-imidazole carboxamide	HMDB
5-Amino-4-imidazolecarboxamide ribotide	HMDB
AICA Ribonucleotide	HMDB
Aminoimidazole carboxamide ribonucleotide	HMDB
Z-Nucleotide	HMDB
4-Carboxy-5-aminoimidazole ribotide	HMDB
5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide monophosphate	HMDB
5-Amino-4-imidazolecarboxamide ribofuranoside 5'-monophosphate	HMDB
AICA Ribonucleotide, (D-ribofuranosyl)-isomer	HMDB
AICAriboside 5'-monophosphate	HMDB
CAIR	HMDB
ZMP	HMDB
(2R,3S,4R,5R)-5-(4-Carbam0yl-5-aminoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yljmethyl dihydrogen phosphate	HMDB
5'-Phospho-beta-D-ribosyl-5-amino-4-imidazolecarboxamide	HMDB
5'-Phospho-β-D-ribosyl-5-amino-4-imidazolecarboxamide	HMDB
5-Amino-1-(5'-phosphofuranoribosyl)-4-imidazolecarboxamide	HMDB
5-Amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide	HMDB
5-Amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxamide	HMDB
5-Amino-1-(5’-phosphofuranoribosyl)-4-imidazolecarboxamide	HMDB
5-Amino-1beta-D-ribofuranosylimidazole-4-carboxamide 5'-phosphate	HMDB
5-Amino-1β-D-ribofuranosylimidazole-4-carboxamide 5'-phosphate	HMDB
5-Amino-1β-D-ribofuranosylimidazole-4-carboxamide 5’-phosphate	HMDB
5-Amino-4-imidazolecarboxamide ribonucleoside 5'-monophosphate	HMDB
5-Amino-4-imidazolecarboxamide ribonucleoside 5’-monophosphate	HMDB
5-Amino-4-imidazolecarboxamide ribonucleotide	HMDB
5-Amino-4-imidazolecarboxamide riboside 5'-monophosphate	HMDB
5-Amino-4-imidazolecarboxamide riboside 5’-monophosphate	HMDB
5-Aminoimidazole-4-carboxamide ribonucleotide	HMDB
5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate	HMDB
5-Aminoimidazole-4-carboxamide-1-β-D-ribofuranosyl 5’-monophosphate	HMDB
5’-Phospho-β-D-ribosyl-5-amino-4-imidazolecarboxamide	HMDB
5’-Phosphoribosyl-5-amino-4-imidazolecarboxamide	HMDB
AICA Ribotide	HMDB
AICAR	HMDB
AICAR (5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate)	HMDB
AICAR (5-Aminoimidazole-4-carboxamide-1-β-D-ribofuranosyl 5'-monophosphate)	HMDB
AICAR (5-Aminoimidazole-4-carboxamide-1-β-D-ribofuranosyl 5’-monophosphate)	HMDB
Acadesine 5’-monophosphate	HMDB
Aminoimidazolecarboxamide ribonucleotide	HMDB

Chemical Formula

C₉H₁₅N₄O₈P

Average Molecular Weight

338.2112

Monoisotopic Molecular Weight

338.062749988

IUPAC Name

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

Traditional Name

aica ribonucleotide

CAS Registry Number

3031-94-5

SMILES

NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1

InChI Key

NOTGFIUVDGNKRI-UUOKFMHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

1-ribosyl-imidazolecarboxamide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
2-heteroaryl carboxamide
Imidazole-4-carbonyl group
Monoalkyl phosphate
Aminoimidazole
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Primary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxamide group
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Primary amine
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazolecarboxamide (CHEBI:18406 )
aminoimidazole (CHEBI:18406 )

Ontology

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	167.615	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000126
[M+H]+	Not Available	172.0	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000126

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.79 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.14 m³·mol⁻¹	ChemAxon
Polarizability	28.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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]+	174.249	31661259
DarkChem	[M-H]-	168.648	31661259
AllCCS	[M+H]+	172.132	32859911
AllCCS	[M-H]-	167.631	32859911
DeepCCS	[M+H]+	164.157	30932474
DeepCCS	[M-H]-	161.761	30932474
DeepCCS	[M-2H]-	195.865	30932474
DeepCCS	[M+Na]+	171.791	30932474
AllCCS	[M+H]+	172.1	32859911
AllCCS	[M+H-H2O]+	169.2	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	167.6	32859911
AllCCS	[M+Na-2H]-	167.4	32859911
AllCCS	[M+HCOO]-	167.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AICAR	NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	3427.3	Standard polar	33892256
AICAR	NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	2601.8	Standard non polar	33892256
AICAR	NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	3265.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
AICAR,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	2944.8	Semi standard non polar	33892256
AICAR,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N	2933.7	Semi standard non polar	33892256
AICAR,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O	3064.6	Semi standard non polar	33892256
AICAR,1TMS,isomer #4	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	2986.9	Semi standard non polar	33892256
AICAR,1TMS,isomer #5	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3058.2	Semi standard non polar	33892256
AICAR,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C	2871.8	Semi standard non polar	33892256
AICAR,2TMS,isomer #10	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3077.7	Semi standard non polar	33892256
AICAR,2TMS,isomer #11	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3024.2	Semi standard non polar	33892256
AICAR,2TMS,isomer #12	C[Si](C)(C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3064.0	Semi standard non polar	33892256
AICAR,2TMS,isomer #13	C[Si](C)(C)N(C1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C	3008.7	Semi standard non polar	33892256
AICAR,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	3011.9	Semi standard non polar	33892256
AICAR,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2925.3	Semi standard non polar	33892256
AICAR,2TMS,isomer #4	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	2992.1	Semi standard non polar	33892256
AICAR,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	2998.8	Semi standard non polar	33892256
AICAR,2TMS,isomer #6	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2903.3	Semi standard non polar	33892256
AICAR,2TMS,isomer #7	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	2980.1	Semi standard non polar	33892256
AICAR,2TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3052.0	Semi standard non polar	33892256
AICAR,2TMS,isomer #9	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3026.0	Semi standard non polar	33892256
AICAR,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C	2930.5	Semi standard non polar	33892256
AICAR,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C	2796.5	Standard non polar	33892256
AICAR,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C	5062.9	Standard polar	33892256
AICAR,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	2980.8	Semi standard non polar	33892256
AICAR,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	2804.0	Standard non polar	33892256
AICAR,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	4889.2	Standard polar	33892256
AICAR,3TMS,isomer #11	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2950.1	Semi standard non polar	33892256
AICAR,3TMS,isomer #11	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2881.3	Standard non polar	33892256
AICAR,3TMS,isomer #11	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	4830.8	Standard polar	33892256
AICAR,3TMS,isomer #12	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3003.3	Semi standard non polar	33892256
AICAR,3TMS,isomer #12	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2858.2	Standard non polar	33892256
AICAR,3TMS,isomer #12	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4809.5	Standard polar	33892256
AICAR,3TMS,isomer #13	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2947.5	Semi standard non polar	33892256
AICAR,3TMS,isomer #13	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2998.7	Standard non polar	33892256
AICAR,3TMS,isomer #13	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	5127.0	Standard polar	33892256
AICAR,3TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	2967.1	Semi standard non polar	33892256
AICAR,3TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	3013.8	Standard non polar	33892256
AICAR,3TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	5202.8	Standard polar	33892256
AICAR,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	2916.6	Semi standard non polar	33892256
AICAR,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	2973.5	Standard non polar	33892256
AICAR,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	5146.1	Standard polar	33892256
AICAR,3TMS,isomer #16	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3007.6	Semi standard non polar	33892256
AICAR,3TMS,isomer #16	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	2887.3	Standard non polar	33892256
AICAR,3TMS,isomer #16	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	4700.5	Standard polar	33892256
AICAR,3TMS,isomer #17	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3055.1	Semi standard non polar	33892256
AICAR,3TMS,isomer #17	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2884.7	Standard non polar	33892256
AICAR,3TMS,isomer #17	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	4670.2	Standard polar	33892256
AICAR,3TMS,isomer #18	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3045.6	Semi standard non polar	33892256
AICAR,3TMS,isomer #18	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	2942.4	Standard non polar	33892256
AICAR,3TMS,isomer #18	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	4810.4	Standard polar	33892256
AICAR,3TMS,isomer #19	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O	3106.7	Semi standard non polar	33892256
AICAR,3TMS,isomer #19	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O	2964.0	Standard non polar	33892256
AICAR,3TMS,isomer #19	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O	4928.4	Standard polar	33892256
AICAR,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2840.6	Semi standard non polar	33892256
AICAR,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2902.9	Standard non polar	33892256
AICAR,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	5137.9	Standard polar	33892256
AICAR,3TMS,isomer #20	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	3016.1	Semi standard non polar	33892256
AICAR,3TMS,isomer #20	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	2936.7	Standard non polar	33892256
AICAR,3TMS,isomer #20	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	4865.0	Standard polar	33892256
AICAR,3TMS,isomer #21	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3090.8	Semi standard non polar	33892256
AICAR,3TMS,isomer #21	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3113.9	Standard non polar	33892256
AICAR,3TMS,isomer #21	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	5109.8	Standard polar	33892256
AICAR,3TMS,isomer #22	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	2972.6	Semi standard non polar	33892256
AICAR,3TMS,isomer #22	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3070.2	Standard non polar	33892256
AICAR,3TMS,isomer #22	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	5080.7	Standard polar	33892256
AICAR,3TMS,isomer #3	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2920.3	Semi standard non polar	33892256
AICAR,3TMS,isomer #3	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2867.7	Standard non polar	33892256
AICAR,3TMS,isomer #3	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5120.9	Standard polar	33892256
AICAR,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	2989.9	Semi standard non polar	33892256
AICAR,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	2794.3	Standard non polar	33892256
AICAR,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	4880.5	Standard polar	33892256
AICAR,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2963.6	Semi standard non polar	33892256
AICAR,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2872.4	Standard non polar	33892256
AICAR,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	4813.6	Standard polar	33892256
AICAR,3TMS,isomer #6	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3002.8	Semi standard non polar	33892256
AICAR,3TMS,isomer #6	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2858.3	Standard non polar	33892256
AICAR,3TMS,isomer #6	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4783.4	Standard polar	33892256
AICAR,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2955.6	Semi standard non polar	33892256
AICAR,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2993.2	Standard non polar	33892256
AICAR,3TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	5108.7	Standard polar	33892256
AICAR,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	2991.2	Semi standard non polar	33892256
AICAR,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	2998.0	Standard non polar	33892256
AICAR,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	5187.9	Standard polar	33892256
AICAR,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	2930.5	Semi standard non polar	33892256
AICAR,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	2966.7	Standard non polar	33892256
AICAR,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	5130.2	Standard polar	33892256
AICAR,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C	2944.1	Semi standard non polar	33892256
AICAR,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C	2767.7	Standard non polar	33892256
AICAR,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C	4785.0	Standard polar	33892256
AICAR,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	3041.1	Semi standard non polar	33892256
AICAR,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	2907.5	Standard non polar	33892256
AICAR,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	4656.6	Standard polar	33892256
AICAR,4TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	2994.9	Semi standard non polar	33892256
AICAR,4TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	2880.9	Standard non polar	33892256
AICAR,4TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	4589.3	Standard polar	33892256
AICAR,4TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3020.0	Semi standard non polar	33892256
AICAR,4TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3065.3	Standard non polar	33892256
AICAR,4TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	4740.6	Standard polar	33892256
AICAR,4TMS,isomer #13	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2945.5	Semi standard non polar	33892256
AICAR,4TMS,isomer #13	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3013.3	Standard non polar	33892256
AICAR,4TMS,isomer #13	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	4698.1	Standard polar	33892256
AICAR,4TMS,isomer #14	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2960.4	Semi standard non polar	33892256
AICAR,4TMS,isomer #14	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2840.2	Standard non polar	33892256
AICAR,4TMS,isomer #14	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	4463.3	Standard polar	33892256
AICAR,4TMS,isomer #15	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3018.4	Semi standard non polar	33892256
AICAR,4TMS,isomer #15	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2821.4	Standard non polar	33892256
AICAR,4TMS,isomer #15	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4441.7	Standard polar	33892256
AICAR,4TMS,isomer #16	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3001.9	Semi standard non polar	33892256
AICAR,4TMS,isomer #16	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2918.3	Standard non polar	33892256
AICAR,4TMS,isomer #16	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	4545.1	Standard polar	33892256
AICAR,4TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	3028.2	Semi standard non polar	33892256
AICAR,4TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	2920.9	Standard non polar	33892256
AICAR,4TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	4674.6	Standard polar	33892256
AICAR,4TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	2985.6	Semi standard non polar	33892256
AICAR,4TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	2884.2	Standard non polar	33892256
AICAR,4TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	4608.8	Standard polar	33892256
AICAR,4TMS,isomer #19	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3011.2	Semi standard non polar	33892256
AICAR,4TMS,isomer #19	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3072.3	Standard non polar	33892256
AICAR,4TMS,isomer #19	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	4763.2	Standard polar	33892256
AICAR,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2904.9	Semi standard non polar	33892256
AICAR,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2859.1	Standard non polar	33892256
AICAR,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	4649.1	Standard polar	33892256
AICAR,4TMS,isomer #20	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2927.1	Semi standard non polar	33892256
AICAR,4TMS,isomer #20	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3019.5	Standard non polar	33892256
AICAR,4TMS,isomer #20	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	4711.0	Standard polar	33892256
AICAR,4TMS,isomer #21	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3051.6	Semi standard non polar	33892256
AICAR,4TMS,isomer #21	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	2901.1	Standard non polar	33892256
AICAR,4TMS,isomer #21	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	4348.6	Standard polar	33892256
AICAR,4TMS,isomer #22	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3077.8	Semi standard non polar	33892256
AICAR,4TMS,isomer #22	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2900.7	Standard non polar	33892256
AICAR,4TMS,isomer #22	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4536.6	Standard polar	33892256
AICAR,4TMS,isomer #23	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3029.9	Semi standard non polar	33892256
AICAR,4TMS,isomer #23	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2878.9	Standard non polar	33892256
AICAR,4TMS,isomer #23	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4461.8	Standard polar	33892256
AICAR,4TMS,isomer #24	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3114.6	Semi standard non polar	33892256
AICAR,4TMS,isomer #24	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3002.6	Standard non polar	33892256
AICAR,4TMS,isomer #24	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	4502.2	Standard polar	33892256
AICAR,4TMS,isomer #25	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3020.2	Semi standard non polar	33892256
AICAR,4TMS,isomer #25	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	2952.6	Standard non polar	33892256
AICAR,4TMS,isomer #25	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	4459.4	Standard polar	33892256
AICAR,4TMS,isomer #26	C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3066.9	Semi standard non polar	33892256
AICAR,4TMS,isomer #26	C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3152.2	Standard non polar	33892256
AICAR,4TMS,isomer #26	C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	4594.7	Standard polar	33892256
AICAR,4TMS,isomer #3	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2976.5	Semi standard non polar	33892256
AICAR,4TMS,isomer #3	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2825.1	Standard non polar	33892256
AICAR,4TMS,isomer #3	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4634.6	Standard polar	33892256
AICAR,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2917.3	Semi standard non polar	33892256
AICAR,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2967.8	Standard non polar	33892256
AICAR,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	4824.4	Standard polar	33892256
AICAR,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	2925.1	Semi standard non polar	33892256
AICAR,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	2962.1	Standard non polar	33892256
AICAR,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	4955.0	Standard polar	33892256
AICAR,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2918.6	Semi standard non polar	33892256
AICAR,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2915.5	Standard non polar	33892256
AICAR,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4896.5	Standard polar	33892256
AICAR,4TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2966.7	Semi standard non polar	33892256
AICAR,4TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2824.7	Standard non polar	33892256
AICAR,4TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	4444.1	Standard polar	33892256
AICAR,4TMS,isomer #8	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3016.1	Semi standard non polar	33892256
AICAR,4TMS,isomer #8	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2817.8	Standard non polar	33892256
AICAR,4TMS,isomer #8	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4411.4	Standard polar	33892256
AICAR,4TMS,isomer #9	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3001.6	Semi standard non polar	33892256
AICAR,4TMS,isomer #9	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2913.0	Standard non polar	33892256
AICAR,4TMS,isomer #9	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	4518.8	Standard polar	33892256
AICAR,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2943.4	Semi standard non polar	33892256
AICAR,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2811.3	Standard non polar	33892256
AICAR,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	4341.0	Standard polar	33892256
AICAR,5TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3009.0	Semi standard non polar	33892256
AICAR,5TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	2811.7	Standard non polar	33892256
AICAR,5TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	4235.7	Standard polar	33892256
AICAR,5TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3093.9	Semi standard non polar	33892256
AICAR,5TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2962.3	Standard non polar	33892256
AICAR,5TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4224.3	Standard polar	33892256
AICAR,5TMS,isomer #12	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3021.8	Semi standard non polar	33892256
AICAR,5TMS,isomer #12	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2912.1	Standard non polar	33892256
AICAR,5TMS,isomer #12	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	4174.9	Standard polar	33892256
AICAR,5TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3050.8	Semi standard non polar	33892256
AICAR,5TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3096.6	Standard non polar	33892256
AICAR,5TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	4228.0	Standard polar	33892256
AICAR,5TMS,isomer #14	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3044.7	Semi standard non polar	33892256
AICAR,5TMS,isomer #14	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2873.2	Standard non polar	33892256
AICAR,5TMS,isomer #14	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	4119.8	Standard polar	33892256
AICAR,5TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	3024.1	Semi standard non polar	33892256
AICAR,5TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	2860.9	Standard non polar	33892256
AICAR,5TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N	4338.8	Standard polar	33892256
AICAR,5TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	3002.6	Semi standard non polar	33892256
AICAR,5TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	2813.1	Standard non polar	33892256
AICAR,5TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C	4258.8	Standard polar	33892256
AICAR,5TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3087.0	Semi standard non polar	33892256
AICAR,5TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2967.7	Standard non polar	33892256
AICAR,5TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4250.7	Standard polar	33892256
AICAR,5TMS,isomer #18	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3010.8	Semi standard non polar	33892256
AICAR,5TMS,isomer #18	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2914.7	Standard non polar	33892256
AICAR,5TMS,isomer #18	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	4191.9	Standard polar	33892256
AICAR,5TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3034.8	Semi standard non polar	33892256
AICAR,5TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3102.0	Standard non polar	33892256
AICAR,5TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	4242.1	Standard polar	33892256
AICAR,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3011.9	Semi standard non polar	33892256
AICAR,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2766.3	Standard non polar	33892256
AICAR,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4322.6	Standard polar	33892256
AICAR,5TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3135.1	Semi standard non polar	33892256
AICAR,5TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2944.1	Standard non polar	33892256
AICAR,5TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	4081.1	Standard polar	33892256
AICAR,5TMS,isomer #21	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3054.9	Semi standard non polar	33892256
AICAR,5TMS,isomer #21	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	2889.2	Standard non polar	33892256
AICAR,5TMS,isomer #21	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	4035.1	Standard polar	33892256
AICAR,5TMS,isomer #22	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	3121.7	Semi standard non polar	33892256
AICAR,5TMS,isomer #22	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	3030.7	Standard non polar	33892256
AICAR,5TMS,isomer #22	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	4070.7	Standard polar	33892256
AICAR,5TMS,isomer #3	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2995.8	Semi standard non polar	33892256
AICAR,5TMS,isomer #3	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2897.8	Standard non polar	33892256
AICAR,5TMS,isomer #3	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	4313.5	Standard polar	33892256
AICAR,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	2989.5	Semi standard non polar	33892256
AICAR,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	2889.6	Standard non polar	33892256
AICAR,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	4513.8	Standard polar	33892256
AICAR,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2989.1	Semi standard non polar	33892256
AICAR,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2833.7	Standard non polar	33892256
AICAR,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4441.9	Standard polar	33892256
AICAR,5TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3008.0	Semi standard non polar	33892256
AICAR,5TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3027.4	Standard non polar	33892256
AICAR,5TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4466.6	Standard polar	33892256
AICAR,5TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2934.6	Semi standard non polar	33892256
AICAR,5TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2982.3	Standard non polar	33892256
AICAR,5TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	4403.3	Standard polar	33892256
AICAR,5TMS,isomer #8	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3042.9	Semi standard non polar	33892256
AICAR,5TMS,isomer #8	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2863.8	Standard non polar	33892256
AICAR,5TMS,isomer #8	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	4079.9	Standard polar	33892256
AICAR,5TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	3036.6	Semi standard non polar	33892256
AICAR,5TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	2848.2	Standard non polar	33892256
AICAR,5TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O	4319.8	Standard polar	33892256
AICAR,6TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3043.5	Semi standard non polar	33892256
AICAR,6TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2852.5	Standard non polar	33892256
AICAR,6TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3927.3	Standard polar	33892256
AICAR,6TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3120.1	Semi standard non polar	33892256
AICAR,6TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	2909.5	Standard non polar	33892256
AICAR,6TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3864.4	Standard polar	33892256
AICAR,6TMS,isomer #11	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3053.0	Semi standard non polar	33892256
AICAR,6TMS,isomer #11	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2857.3	Standard non polar	33892256
AICAR,6TMS,isomer #11	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3799.9	Standard polar	33892256
AICAR,6TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3108.7	Semi standard non polar	33892256
AICAR,6TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2981.5	Standard non polar	33892256
AICAR,6TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3777.1	Standard polar	33892256
AICAR,6TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3144.8	Semi standard non polar	33892256
AICAR,6TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2954.0	Standard non polar	33892256
AICAR,6TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3674.4	Standard polar	33892256
AICAR,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	3033.2	Semi standard non polar	33892256
AICAR,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	2830.9	Standard non polar	33892256
AICAR,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	4222.6	Standard polar	33892256
AICAR,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3026.3	Semi standard non polar	33892256
AICAR,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2761.2	Standard non polar	33892256
AICAR,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4137.5	Standard polar	33892256
AICAR,6TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3095.7	Semi standard non polar	33892256
AICAR,6TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2933.8	Standard non polar	33892256
AICAR,6TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4010.7	Standard polar	33892256
AICAR,6TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3028.0	Semi standard non polar	33892256
AICAR,6TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2882.1	Standard non polar	33892256
AICAR,6TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3940.5	Standard polar	33892256
AICAR,6TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3036.6	Semi standard non polar	33892256
AICAR,6TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3057.7	Standard non polar	33892256
AICAR,6TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3920.9	Standard polar	33892256
AICAR,6TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3123.3	Semi standard non polar	33892256
AICAR,6TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	2904.5	Standard non polar	33892256
AICAR,6TMS,isomer #7	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3823.9	Standard polar	33892256
AICAR,6TMS,isomer #8	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3062.2	Semi standard non polar	33892256
AICAR,6TMS,isomer #8	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2853.8	Standard non polar	33892256
AICAR,6TMS,isomer #8	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3769.3	Standard polar	33892256
AICAR,6TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3121.3	Semi standard non polar	33892256
AICAR,6TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	2978.4	Standard non polar	33892256
AICAR,6TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3760.0	Standard polar	33892256
AICAR,7TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3132.6	Semi standard non polar	33892256
AICAR,7TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2886.0	Standard non polar	33892256
AICAR,7TMS,isomer #1	C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3707.0	Standard polar	33892256
AICAR,7TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3092.4	Semi standard non polar	33892256
AICAR,7TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2842.5	Standard non polar	33892256
AICAR,7TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3640.0	Standard polar	33892256
AICAR,7TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3121.0	Semi standard non polar	33892256
AICAR,7TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2937.9	Standard non polar	33892256
AICAR,7TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3579.9	Standard polar	33892256
AICAR,7TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3161.7	Semi standard non polar	33892256
AICAR,7TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	2909.1	Standard non polar	33892256
AICAR,7TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3449.7	Standard polar	33892256
AICAR,7TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3155.5	Semi standard non polar	33892256
AICAR,7TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	2909.9	Standard non polar	33892256
AICAR,7TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3480.2	Standard polar	33892256
AICAR,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	3221.8	Semi standard non polar	33892256
AICAR,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N	3210.6	Semi standard non polar	33892256
AICAR,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O	3309.9	Semi standard non polar	33892256
AICAR,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3241.3	Semi standard non polar	33892256
AICAR,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3298.3	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3363.1	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3548.4	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3473.3	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	3469.9	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3430.6	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	3477.3	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3394.3	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3453.9	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	3467.5	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3381.1	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3450.4	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3542.2	Semi standard non polar	33892256
AICAR,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3495.0	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3613.2	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3343.6	Standard non polar	33892256
AICAR,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	5130.3	Standard polar	33892256
AICAR,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	3668.0	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	3301.9	Standard non polar	33892256
AICAR,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N	4977.6	Standard polar	33892256
AICAR,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3625.7	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3400.7	Standard non polar	33892256
AICAR,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4902.8	Standard polar	33892256
AICAR,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3694.2	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3387.2	Standard non polar	33892256
AICAR,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4884.0	Standard polar	33892256
AICAR,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3573.6	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3499.7	Standard non polar	33892256
AICAR,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	5083.4	Standard polar	33892256
AICAR,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	3602.3	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	3513.1	Standard non polar	33892256
AICAR,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	5169.5	Standard polar	33892256
AICAR,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.2	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.7	Standard non polar	33892256
AICAR,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5128.6	Standard polar	33892256
AICAR,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3689.3	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3325.9	Standard non polar	33892256
AICAR,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	4784.4	Standard polar	33892256
AICAR,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3750.7	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3344.4	Standard non polar	33892256
AICAR,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4751.7	Standard polar	33892256
AICAR,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3703.0	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3428.7	Standard non polar	33892256
AICAR,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	4862.6	Standard polar	33892256
AICAR,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O	3717.8	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O	3439.4	Standard non polar	33892256
AICAR,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O	4942.8	Standard polar	33892256
AICAR,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3528.9	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3444.6	Standard non polar	33892256
AICAR,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	5170.0	Standard polar	33892256
AICAR,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3660.5	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3472.3	Standard non polar	33892256
AICAR,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	4893.3	Standard polar	33892256
AICAR,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3693.8	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3606.1	Standard non polar	33892256
AICAR,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	5012.2	Standard polar	33892256
AICAR,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3605.8	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3581.5	Standard non polar	33892256
AICAR,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	4995.8	Standard polar	33892256
AICAR,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3583.7	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3421.8	Standard non polar	33892256
AICAR,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5158.8	Standard polar	33892256
AICAR,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	3681.1	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	3284.5	Standard non polar	33892256
AICAR,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O	4968.5	Standard polar	33892256
AICAR,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3637.8	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3381.5	Standard non polar	33892256
AICAR,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	4886.5	Standard polar	33892256
AICAR,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3696.2	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3386.0	Standard non polar	33892256
AICAR,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4857.8	Standard polar	33892256
AICAR,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3577.8	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3495.9	Standard non polar	33892256
AICAR,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	5061.3	Standard polar	33892256
AICAR,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	3611.4	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	3496.8	Standard non polar	33892256
AICAR,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	5156.5	Standard polar	33892256
AICAR,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3578.9	Semi standard non polar	33892256
AICAR,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3513.5	Standard non polar	33892256
AICAR,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O	5114.1	Standard polar	33892256
AICAR,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3827.4	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3403.8	Standard non polar	33892256
AICAR,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	4919.4	Standard polar	33892256
AICAR,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	3868.5	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	3548.8	Standard non polar	33892256
AICAR,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	4725.1	Standard polar	33892256
AICAR,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3824.7	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O	3546.8	Standard non polar	33892256
AICAR,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O	4662.2	Standard polar	33892256
AICAR,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3847.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3722.5	Standard non polar	33892256
AICAR,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4735.1	Standard polar	33892256
AICAR,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3776.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3692.1	Standard non polar	33892256
AICAR,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	4713.2	Standard polar	33892256
AICAR,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3804.2	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3451.1	Standard non polar	33892256
AICAR,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4604.6	Standard polar	33892256
AICAR,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3883.0	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3432.8	Standard non polar	33892256
AICAR,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4587.1	Standard polar	33892256
AICAR,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3841.0	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3552.3	Standard non polar	33892256
AICAR,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4644.3	Standard polar	33892256
AICAR,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	3856.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	3565.7	Standard non polar	33892256
AICAR,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N	4739.7	Standard polar	33892256
AICAR,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3821.5	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.4	Standard non polar	33892256
AICAR,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4680.9	Standard polar	33892256
AICAR,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3837.8	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3726.7	Standard non polar	33892256
AICAR,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4755.6	Standard polar	33892256
AICAR,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3780.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3511.3	Standard non polar	33892256
AICAR,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4747.7	Standard polar	33892256
AICAR,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3769.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3692.6	Standard non polar	33892256
AICAR,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4724.8	Standard polar	33892256
AICAR,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3873.6	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3487.5	Standard non polar	33892256
AICAR,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	4520.7	Standard polar	33892256
AICAR,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3893.9	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3487.9	Standard non polar	33892256
AICAR,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4637.5	Standard polar	33892256
AICAR,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3836.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3505.5	Standard non polar	33892256
AICAR,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4579.0	Standard polar	33892256
AICAR,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3919.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3651.4	Standard non polar	33892256
AICAR,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4590.2	Standard polar	33892256
AICAR,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3813.5	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3626.8	Standard non polar	33892256
AICAR,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	4568.7	Standard polar	33892256
AICAR,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	3840.0	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	3814.2	Standard non polar	33892256
AICAR,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4575.2	Standard polar	33892256
AICAR,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3846.5	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3484.1	Standard non polar	33892256
AICAR,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4733.6	Standard polar	33892256
AICAR,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3732.5	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3612.0	Standard non polar	33892256
AICAR,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4830.7	Standard polar	33892256
AICAR,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3780.3	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3630.6	Standard non polar	33892256
AICAR,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	4961.6	Standard polar	33892256
AICAR,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3746.0	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3600.7	Standard non polar	33892256
AICAR,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4909.1	Standard polar	33892256
AICAR,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3821.9	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3428.3	Standard non polar	33892256
AICAR,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	4588.4	Standard polar	33892256
AICAR,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3883.4	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3424.8	Standard non polar	33892256
AICAR,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4559.1	Standard polar	33892256
AICAR,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3843.7	Semi standard non polar	33892256
AICAR,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3546.4	Standard non polar	33892256
AICAR,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	4620.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - AICAR GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9613000000-e58f9c8b6a55e4f5a202	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AICAR GC-MS (2 TMS) - 70eV, Positive	splash10-0axr-6690400000-587ddf1606113df75d2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AICAR 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , negative-QTOF	splash10-000i-0009000000-7425edce1492dba01a40	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , negative-QTOF	splash10-000i-1019000000-4ca07d05181423b32ed1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , negative-QTOF	splash10-004j-9300000000-5c28ca5957750fa338e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , negative-QTOF	splash10-004i-9200000000-70e563a806a4c3a55e97	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , negative-QTOF	splash10-004i-9100000000-74be45171db0b5560214	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QTOF , negative-QTOF	splash10-004r-9104000000-230fd9fc88d41766b56e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , positive-QTOF	splash10-000i-0119000000-9504e432c77e845f195d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , positive-QTOF	splash10-056r-1921000000-b59f42e588be20adfd16	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , positive-QTOF	splash10-03di-2900000000-4725adb433c2ef4f7e01	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , positive-QTOF	splash10-03di-4900000000-731f94a980a3ea830720	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QQ , positive-QTOF	splash10-03di-5900000000-e2c302b537e2a87761ca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR LC-ESI-QTOF , positive-QTOF	splash10-03di-2900000000-f0dad518d8c8a1fa40e2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR 40V, Positive-QTOF	splash10-03di-1960000000-d34b556d9bc2997b36cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR 10V, Positive-QTOF	splash10-00c3-1596000000-85bb5fa83829ab8f259e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR 20V, Positive-QTOF	splash10-02i7-1591000000-165d1c4d5b3bb7d6208e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR 35V, Positive-QTOF	splash10-004i-3910000000-75666864aadfb515185f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR 10V, Positive-QTOF	splash10-03di-3901000000-cf120ab9ca59f347fdd4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR 20V, Positive-QTOF	splash10-03di-4900000000-249a325fdff8a321f364	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - AICAR 35V, Positive-QTOF	splash10-004i-3910000000-9d01581a42f9d1ddbbaf	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AICAR 10V, Positive-QTOF	splash10-004i-0914000000-84c17cba09b2fb11b4d1	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AICAR 20V, Positive-QTOF	splash10-01t9-1900000000-ebd6a0aeccf60882a9c4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AICAR 40V, Positive-QTOF	splash10-056r-7900000000-674e1cf6f4488a373690	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AICAR 10V, Negative-QTOF	splash10-004r-9617000000-715abdd95d031de269f0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AICAR 20V, Negative-QTOF	splash10-004i-9400000000-f3a4c70c454a0da6eb32	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AICAR 40V, Negative-QTOF	splash10-004i-9000000000-3019a28f446b6ae4ee1f	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Saliva
Urine

Tissue Locations

Skeletal Muscle

Pathways

Name	SMPDB/PathBank	KEGG
Purine metabolism	Not Available
Adenosine Deaminase Deficiency		Not Available
Adenylosuccinate Lyase Deficiency		Not Available
Gout or Kelley-Seegmiller Syndrome		Not Available
Lesch-Nyhan Syndrome (LNS)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected and Quantified	0.441 +/- 0.133 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.504 +/- 0.126 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.548 +/- 0.153 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01700

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

18406

Food Biomarker Ontology

Not Available

VMH ID

AICAR

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Schmitt, Laurent; Caperelli, Carol A. Enantiospecific synthesis of carbocyclic aminoimidazole carboxamide ribonucleotide (C-AICAR), succinoaminoimidazole carboxamide ribonucleotide (C-SAICAR), and a new intermediate for SAICAR analogs. Nucleosides & Nucleotides (1995), 14(9 & 10), 1929-45.

Material Safety Data Sheet (MSDS)

Not Available

General References

Jakobsen SN, Hardie DG, Morrice N, Tornqvist HE: 5'-AMP-activated protein kinase phosphorylates IRS-1 on Ser-789 in mouse C2C12 myotubes in response to 5-aminoimidazole-4-carboxamide riboside. J Biol Chem. 2001 Dec 14;276(50):46912-6. Epub 2001 Oct 11. [PubMed:11598104 ]
Koistinen HA, Galuska D, Chibalin AV, Yang J, Zierath JR, Holman GD, Wallberg-Henriksson H: 5-amino-imidazole carboxamide riboside increases glucose transport and cell-surface GLUT4 content in skeletal muscle from subjects with type 2 diabetes. Diabetes. 2003 May;52(5):1066-72. [PubMed:12716734 ]
Koistinen HA, Chibalin AV, Zierath JR: Aberrant p38 mitogen-activated protein kinase signalling in skeletal muscle from Type 2 diabetic patients. Diabetologia. 2003 Oct;46(10):1324-8. Epub 2003 Aug 23. [PubMed:12937895 ]

Enzymes

Enzyme Details

1. Adenine phosphoribosyltransferase

General function:: Involved in adenine phosphoribosyltransferase activity
Specific function:: Catalyzes a salvage reaction resulting in the formation of AMP, that is energically less costly than de novo synthesis.
Gene Name:: APRT
Uniprot ID:: P07741
Molecular weight:: 19607.535

Reactions

AICAR + Pyrophosphate → 5-Aminoimidazole-4-carboxamide + Phosphoribosyl pyrophosphate	details

Enzyme Details

2. Adenylosuccinate lyase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ADSL
Uniprot ID:: P30566
Molecular weight:: 54888.735

Reactions

SAICAR → Fumaric acid + AICAR	details
SAICAR → Fumaric acid + AICAR	details

Enzyme Details

3. Bifunctional purine biosynthesis protein PURH

General function:: Involved in IMP cyclohydrolase activity
Specific function:: Bifunctional enzyme that catalyzes 2 steps in purine biosynthesis.
Gene Name:: ATIC
Uniprot ID:: P31939
Molecular weight:: 64615.255

Reactions

10-Formyltetrahydrofolate + AICAR → Tetrahydrofolic acid + Phosphoribosyl formamidocarboxamide	details

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Showing metabocard for AICAR (HMDB0001517)

MOL for HMDB0001517 (AICAR)

3D MOL for HMDB0001517 (AICAR)

3D SDF for HMDB0001517 (AICAR)

3D-SDF for HMDB0001517 (AICAR)

PDB for HMDB0001517 (AICAR)

3D PDB for HMDB0001517 (AICAR)

SMILES for HMDB0001517 (AICAR)

INCHI for HMDB0001517 (AICAR)

Structure for HMDB0001517 (AICAR)

3D Structure for HMDB0001517 (AICAR)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

References