Hmdb loader

Showing metabocard for AICA-riboside (HMDB0062179)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2016-10-26 17:25:15 UTC
Update Date2022-09-22 18:35:12 UTC
HMDB IDHMDB0062179
Secondary Accession Numbers
  • HMDB62179
Metabolite Identification
Common NameAICA-riboside
DescriptionAICA-riboside, also known as acadesine or AICAR, is an AMP-activated protein kinase activator which is used for the treatment of acute lymphoblastic leukemia and may have applications in treating other disorders such as diabetes. AICA-riboside is an adenosine regulating agent developed by PeriCor Therapeutics and licensed to Schering-Plough in 2007 for phase III studies. The drug is a potential first-in-class agent for prevention of reperfusion injury in CABG surgery. Schering began patient enrollment in phase III studies in May, 2009. The trial was terminated in late 2010 based on an interim futility analysis (Wikipedia ). AICA-riboside is a minor constituent found in human milk (PMID: 7702711 ).
Structure
Data?1563866276
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062179 (AICA-riboside)

      
  Mrv1652311291723472D          

 18 19  0  0  0  0            999 V2000
 2499.2762 2498.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4861 2498.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0169 2499.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3023 2499.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4396 2498.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8366 2499.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5513 2499.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8366 2498.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3985 2500.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7310 2499.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.9858 2498.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.8110 2498.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.0659 2499.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8690 2500.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0440 2500.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7890 2499.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4565 2499.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1240 2499.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11  2  1  6  0  0  0
 10  3  1  1  0  0  0
 12  1  1  6  0  0  0
 18  6  1  0  0  0  0
 17  5  1  0  0  0  0
 13 16  1  1  0  0  0
M  END
Download

3D MOL for HMDB0062179 (AICA-riboside)

HMDB0062179
     RDKit          3D
AICA-riboside
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5675    0.6399    0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -0.2230    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.4372   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2445    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.4906    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4926    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.2556    0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.1871    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1286    0.0756   -1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.3495   -0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3948    0.1642   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -0.2781   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.1445    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2578   -0.9263    1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.5402    1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2076   -0.0435    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.5035   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.9015   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.6922    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832    1.2251   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    2.3757    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2696    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -1.4535   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.2829   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.2565   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -0.5080   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.9826    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -1.6641    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    1.6246    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.5482    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -2.2548   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.6068    0.4486 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17  4  2  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  8 22  1  1
 10 23  1  1
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  6
 14 28  1  0
 15 29  1  1
 16 30  1  0
 18 31  1  0
 18 32  1  0
M  END
Download

3D SDF for HMDB0062179 (AICA-riboside)

      
  Mrv1652311291723472D          

 18 19  0  0  0  0            999 V2000
 2499.2762 2498.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4861 2498.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0169 2499.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3023 2499.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4396 2498.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8366 2499.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5513 2499.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8366 2498.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3985 2500.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7310 2499.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.9858 2498.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.8110 2498.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.0659 2499.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8690 2500.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0440 2500.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7890 2499.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4565 2499.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1240 2499.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11  2  1  6  0  0  0
 10  3  1  1  0  0  0
 12  1  1  6  0  0  0
 18  6  1  0  0  0  0
 17  5  1  0  0  0  0
 13 16  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062179

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
RTRQQBHATOEIAF-UUOKFMHZSA-N

> <FORMULA>
C9H14N4O5

> <MOLECULAR_WEIGHT>
258.2313

> <EXACT_MASS>
258.096419578

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.01003697295707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.5583196740000003

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.779224768449037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449646702436823

> <JCHEM_PKA_STRONGEST_BASIC>
4.819993469292915

> <JCHEM_POLAR_SURFACE_AREA>
156.84999999999997

> <JCHEM_REFRACTIVITY>
58.269200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acadesine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062179 (AICA-riboside)

HMDB0062179
     RDKit          3D
AICA-riboside
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5675    0.6399    0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -0.2230    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.4372   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2445    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.4906    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4926    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.2556    0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.1871    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1286    0.0756   -1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.3495   -0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3948    0.1642   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -0.2781   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.1445    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2578   -0.9263    1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.5402    1.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2076   -0.0435    2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.5035   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -1.9015   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.6922    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832    1.2251   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    2.3757    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2696    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -1.4535   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.2829   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.2565   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -0.5080   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.9826    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -1.6641    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    1.6246    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.5482    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -2.2548   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.6068    0.4486 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17  4  2  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  8 22  1  1
 10 23  1  1
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  6
 14 28  1  0
 15 29  1  1
 16 30  1  0
 18 31  1  0
 18 32  1  0
M  END
Download

PDB for HMDB0062179 (AICA-riboside)

HEADER    PROTEIN                                 29-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-17         0                                  
HETATM    1  O   UNK     0    4665.3164663.140   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    4661.9744663.156   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    4661.0984666.612   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4659.7644665.843   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    4667.4874664.131   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    4670.0954665.843   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4671.4294666.612   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    4670.0954664.303   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4663.6774666.766   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    4662.4314665.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4662.9074664.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4664.4474664.396   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4664.9234665.860   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    4668.2894668.060   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    4666.7494668.060   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0    4666.2734666.595   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0    4667.5194665.690   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4668.7654666.595   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   11                                                            
CONECT    3    4   10                                                       
CONECT    4    3                                                            
CONECT    5   17                                                            
CONECT    6    7    8   18                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10   13                                                       
CONECT   10   11    9    3                                                  
CONECT   11   10   12    2                                                  
CONECT   12   11   13    1                                                  
CONECT   13   12    9   16                                                  
CONECT   14   15   18                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   13                                                  
CONECT   17   18   16    5                                                  
CONECT   18   17   14    6                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
Download

3D PDB for HMDB0062179 (AICA-riboside)

COMPND    HMDB0062179
HETATM    1  N1  UNL     1       5.568   0.640   0.178  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.473  -0.223   0.008  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.662  -1.437  -0.262  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.079   0.244   0.136  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.661   1.491   0.417  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.299   1.493   0.442  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.844   0.256   0.178  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.511  -0.187   0.105  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.129   0.076  -1.108  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.432  -0.349  -0.861  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.395   0.164  -1.910  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.686  -0.278  -1.633  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.796   0.145   0.520  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.258  -0.926   1.315  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.421   0.540   1.076  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.208  -0.044   2.331  1.00  0.00           O  
HETATM   17  C9  UNL     1       1.936  -0.504  -0.008  1.00  0.00           C  
HETATM   18  N4  UNL     1       1.898  -1.902  -0.315  1.00  0.00           N  
HETATM   19  H1  UNL     1       6.056   0.692   1.096  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.883   1.225  -0.624  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.695   2.376   0.647  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.636  -1.270   0.314  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.403  -1.454  -0.830  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.097  -0.283  -2.881  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.420   1.257  -1.931  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.704  -0.508  -0.660  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.492   0.983   0.510  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.590  -1.664   1.148  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.281   1.625   1.073  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.362  -0.548   2.370  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.945  -2.255  -1.290  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.821  -2.607   0.449  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    4
CONECT    4    5   17   17
CONECT    5    6    6
CONECT    6    7   21
CONECT    7    8   17
CONECT    8    9   15   22
CONECT    9   10
CONECT   10   11   13   23
CONECT   11   12   24   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29
CONECT   16   30
CONECT   17   18
CONECT   18   31   32
END
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SMILES for HMDB0062179 (AICA-riboside)

NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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INCHI for HMDB0062179 (AICA-riboside)

InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Amino-1-beta-D-ribofuranosyl-4-imidazolecarboxamideChEBI
5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamideChEBI
5-Amino-1-beta-ribofuranosyl-imidazole-4-carboxamideChEBI
5-Amino-1-ribofuranosylimidazole-4-carboxamideChEBI
5-Amino-1beta-D-ribofuranosylimidazole-4-carboxyamideChEBI
5-Amino-4-imidazolecarboxamide ribofuranosideChEBI
5-Aminoimidazole-4-carboxamide ribonucleosideChEBI
AcadesinaChEBI
AcadesinumChEBI
AIC-ribosideChEBI
AICArChEBI
EC number 220-097-5ChEBI
GP 1-110ChEBI
GP-1-110ChEBI
N(1)-(beta-D-Ribofuranosyl)-5-aminoimidazole-4-carboxamideChEBI
5-Amino-1-b-D-ribofuranosyl-4-imidazolecarboxamideGenerator
5-Amino-1-β-D-ribofuranosyl-4-imidazolecarboxamideGenerator
5-Amino-1-b-D-ribofuranosylimidazole-4-carboxamideGenerator
5-Amino-1-β-D-ribofuranosylimidazole-4-carboxamideGenerator
5-Amino-1-b-ribofuranosyl-imidazole-4-carboxamideGenerator
5-Amino-1-β-ribofuranosyl-imidazole-4-carboxamideGenerator
5-Amino-1b-D-ribofuranosylimidazole-4-carboxyamideGenerator
5-Amino-1β-D-ribofuranosylimidazole-4-carboxyamideGenerator
N(1)-(b-D-Ribofuranosyl)-5-aminoimidazole-4-carboxamideGenerator
N(1)-(Β-D-ribofuranosyl)-5-aminoimidazole-4-carboxamideGenerator
AICA RibonucleosideHMDB
Z-RibosideHMDB
ArasineHMDB
AICA RibosideHMDB
ARA-100HMDB
Aminoimidazole carboxamide ribonucleosideHMDB
5-Aminoimidazole-4-carboxamide ribosideHMDB
AICA RibofuranosideHMDB
1-Ribosyl-4-carboxamido-5-aminoimidazoleHMDB
5-Aminoimidazole-4-carboxamide 1-ribofuranosideHMDB
ARA 100HMDB
5-Amino-1-β-D-ribofuranosyl-imidazole-4-carboxamideHMDB
5-Amino-1-beta-D-ribofuranosyl-imidazole-4-carboxamideHMDB
5-Amino-1-β-D-ribofuranosyl-1H-imidazole-4-carboxamideHMDB
5-Amino-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamideHMDB
1-Β-D-ribofuranosyl-5-amino-4-imidazolecarboxamideHMDB
1-beta-D-Ribofuranosyl-5-amino-4-imidazolecarboxamideHMDB
5-Amino-1-ribosyl-4-imidazolecarboxamideHMDB
5-Amino-4-imidazolecarboxamide ribosideHMDB
5-Aminoimidazole-4-carboxamide 1-(β-D-ribofuranoside)HMDB
5-Aminoimidazole-4-carboxamide 1-(beta-D-ribofuranoside)HMDB
AcadesineHMDB
AcadraHMDB
NSC 105823HMDB
5-Aminoimidazole-4-carboxamide-N-ribofuranosideHMDB
AICA-ribosideHMDB, ChEBI
Chemical FormulaC9H14N4O5
Average Molecular Weight258.2313
Monoisotopic Molecular Weight258.096419578
IUPAC Name5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide
Traditional Nameacadesine
CAS Registry Number2627-69-2
SMILES
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
InChI KeyRTRQQBHATOEIAF-UUOKFMHZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazole ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole ring. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. This class does not contain benzimidazole nucleosides and nucleotides.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassImidazole ribonucleosides and ribonucleotides
Sub ClassNot Available
Direct ParentImidazole ribonucleosides and ribonucleotides
Alternative Parents
Substituents
  • Imidazole ribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Aminoimidazole
  • Monosaccharide
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organic oxygen compound
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.8ALOGPS
logP-2.6ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area156.85 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.27 m³·mol⁻¹ChemAxon
Polarizability24.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+156.530932474
DeepCCS[M-H]-154.13830932474
DeepCCS[M-2H]-188.21830932474
DeepCCS[M+Na]+164.01630932474
AllCCS[M+H]+157.732859911
AllCCS[M+H-H2O]+154.132859911
AllCCS[M+NH4]+161.132859911
AllCCS[M+Na]+162.032859911
AllCCS[M-H]-155.732859911
AllCCS[M+Na-2H]-155.432859911
AllCCS[M+HCOO]-155.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AICA-ribosideNC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O3434.9Standard polar33892256
AICA-ribosideNC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2116.2Standard non polar33892256
AICA-ribosideNC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2676.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
AICA-riboside,1TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O2589.9Semi standard non polar33892256
AICA-riboside,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O2567.7Semi standard non polar33892256
AICA-riboside,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(N)=O)=C1N2562.3Semi standard non polar33892256
AICA-riboside,1TMS,isomer #4C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N12573.8Semi standard non polar33892256
AICA-riboside,1TMS,isomer #5C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2600.2Semi standard non polar33892256
AICA-riboside,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O2588.6Semi standard non polar33892256
AICA-riboside,2TMS,isomer #10C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N12606.6Semi standard non polar33892256
AICA-riboside,2TMS,isomer #11C[Si](C)(C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C2670.0Semi standard non polar33892256
AICA-riboside,2TMS,isomer #12C[Si](C)(C)N(C1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C2554.1Semi standard non polar33892256
AICA-riboside,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O[Si](C)(C)C2572.6Semi standard non polar33892256
AICA-riboside,2TMS,isomer #3C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N12572.7Semi standard non polar33892256
AICA-riboside,2TMS,isomer #4C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O2599.5Semi standard non polar33892256
AICA-riboside,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C2545.4Semi standard non polar33892256
AICA-riboside,2TMS,isomer #6C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12562.0Semi standard non polar33892256
AICA-riboside,2TMS,isomer #7C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O2580.7Semi standard non polar33892256
AICA-riboside,2TMS,isomer #8C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12562.5Semi standard non polar33892256
AICA-riboside,2TMS,isomer #9C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C2579.3Semi standard non polar33892256
AICA-riboside,3TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2514.1Semi standard non polar33892256
AICA-riboside,3TMS,isomer #10C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2544.1Semi standard non polar33892256
AICA-riboside,3TMS,isomer #11C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12598.2Semi standard non polar33892256
AICA-riboside,3TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O2641.4Semi standard non polar33892256
AICA-riboside,3TMS,isomer #13C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O2547.6Semi standard non polar33892256
AICA-riboside,3TMS,isomer #14C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12585.6Semi standard non polar33892256
AICA-riboside,3TMS,isomer #15C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N2631.9Semi standard non polar33892256
AICA-riboside,3TMS,isomer #16C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C)[Si](C)(C)C2540.9Semi standard non polar33892256
AICA-riboside,3TMS,isomer #17C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2725.0Semi standard non polar33892256
AICA-riboside,3TMS,isomer #18C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N12585.8Semi standard non polar33892256
AICA-riboside,3TMS,isomer #2C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12543.6Semi standard non polar33892256
AICA-riboside,3TMS,isomer #3C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C2573.6Semi standard non polar33892256
AICA-riboside,3TMS,isomer #4C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12531.9Semi standard non polar33892256
AICA-riboside,3TMS,isomer #5C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O2562.7Semi standard non polar33892256
AICA-riboside,3TMS,isomer #6C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N12605.5Semi standard non polar33892256
AICA-riboside,3TMS,isomer #7C[Si](C)(C)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]1O2662.6Semi standard non polar33892256
AICA-riboside,3TMS,isomer #8C[Si](C)(C)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]1O2563.4Semi standard non polar33892256
AICA-riboside,3TMS,isomer #9C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12522.7Semi standard non polar33892256
AICA-riboside,4TMS,isomer #1C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12539.9Semi standard non polar33892256
AICA-riboside,4TMS,isomer #1C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12530.6Standard non polar33892256
AICA-riboside,4TMS,isomer #1C[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N13742.7Standard polar33892256
AICA-riboside,4TMS,isomer #10C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N12594.3Semi standard non polar33892256
AICA-riboside,4TMS,isomer #10C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N12625.4Standard non polar33892256
AICA-riboside,4TMS,isomer #10C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N13676.9Standard polar33892256
AICA-riboside,4TMS,isomer #11C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12582.3Semi standard non polar33892256
AICA-riboside,4TMS,isomer #11C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12575.8Standard non polar33892256
AICA-riboside,4TMS,isomer #11C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N13719.6Standard polar33892256
AICA-riboside,4TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C2603.5Semi standard non polar33892256
AICA-riboside,4TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C2595.0Standard non polar33892256
AICA-riboside,4TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C3733.1Standard polar33892256
AICA-riboside,4TMS,isomer #13C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2536.5Semi standard non polar33892256
AICA-riboside,4TMS,isomer #13C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2566.1Standard non polar33892256
AICA-riboside,4TMS,isomer #13C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3640.6Standard polar33892256
AICA-riboside,4TMS,isomer #14C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O2691.0Semi standard non polar33892256
AICA-riboside,4TMS,isomer #14C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O2656.6Standard non polar33892256
AICA-riboside,4TMS,isomer #14C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O3603.3Standard polar33892256
AICA-riboside,4TMS,isomer #15C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12586.7Semi standard non polar33892256
AICA-riboside,4TMS,isomer #15C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12614.1Standard non polar33892256
AICA-riboside,4TMS,isomer #15C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N13544.6Standard polar33892256
AICA-riboside,4TMS,isomer #16C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C2693.2Semi standard non polar33892256
AICA-riboside,4TMS,isomer #16C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C2662.6Standard non polar33892256
AICA-riboside,4TMS,isomer #16C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C3653.4Standard polar33892256
AICA-riboside,4TMS,isomer #17C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12584.8Semi standard non polar33892256
AICA-riboside,4TMS,isomer #17C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12621.0Standard non polar33892256
AICA-riboside,4TMS,isomer #17C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N13582.6Standard polar33892256
AICA-riboside,4TMS,isomer #18C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C2686.7Semi standard non polar33892256
AICA-riboside,4TMS,isomer #18C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C2744.5Standard non polar33892256
AICA-riboside,4TMS,isomer #18C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C3440.5Standard polar33892256
AICA-riboside,4TMS,isomer #2C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2555.8Semi standard non polar33892256
AICA-riboside,4TMS,isomer #2C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2497.1Standard non polar33892256
AICA-riboside,4TMS,isomer #2C[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3708.5Standard polar33892256
AICA-riboside,4TMS,isomer #3C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12603.9Semi standard non polar33892256
AICA-riboside,4TMS,isomer #3C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12583.4Standard non polar33892256
AICA-riboside,4TMS,isomer #3C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N13785.7Standard polar33892256
AICA-riboside,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O2624.1Semi standard non polar33892256
AICA-riboside,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O2603.5Standard non polar33892256
AICA-riboside,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O3767.6Standard polar33892256
AICA-riboside,4TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O2566.3Semi standard non polar33892256
AICA-riboside,4TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O2570.2Standard non polar33892256
AICA-riboside,4TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O3673.4Standard polar33892256
AICA-riboside,4TMS,isomer #6C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12593.8Semi standard non polar33892256
AICA-riboside,4TMS,isomer #6C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12577.4Standard non polar33892256
AICA-riboside,4TMS,isomer #6C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N13733.4Standard polar33892256
AICA-riboside,4TMS,isomer #7C[Si](C)(C)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[Si](C)(C)C2612.5Semi standard non polar33892256
AICA-riboside,4TMS,isomer #7C[Si](C)(C)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[Si](C)(C)C2588.9Standard non polar33892256
AICA-riboside,4TMS,isomer #7C[Si](C)(C)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[Si](C)(C)C3742.5Standard polar33892256
AICA-riboside,4TMS,isomer #8C[Si](C)(C)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[Si](C)(C)C2556.7Semi standard non polar33892256
AICA-riboside,4TMS,isomer #8C[Si](C)(C)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[Si](C)(C)C2562.8Standard non polar33892256
AICA-riboside,4TMS,isomer #8C[Si](C)(C)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[Si](C)(C)C3641.8Standard polar33892256
AICA-riboside,4TMS,isomer #9C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O2701.7Semi standard non polar33892256
AICA-riboside,4TMS,isomer #9C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O2677.1Standard non polar33892256
AICA-riboside,4TMS,isomer #9C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O3734.1Standard polar33892256
AICA-riboside,5TMS,isomer #1C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12622.3Semi standard non polar33892256
AICA-riboside,5TMS,isomer #1C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12602.0Standard non polar33892256
AICA-riboside,5TMS,isomer #1C[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N13499.9Standard polar33892256
AICA-riboside,5TMS,isomer #10C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12603.7Semi standard non polar33892256
AICA-riboside,5TMS,isomer #10C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12621.1Standard non polar33892256
AICA-riboside,5TMS,isomer #10C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N13313.1Standard polar33892256
AICA-riboside,5TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](CO)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]1O2696.7Semi standard non polar33892256
AICA-riboside,5TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](CO)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]1O2717.8Standard non polar33892256
AICA-riboside,5TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](CO)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]1O3129.9Standard polar33892256
AICA-riboside,5TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2702.1Semi standard non polar33892256
AICA-riboside,5TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C2721.7Standard non polar33892256
AICA-riboside,5TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C3165.4Standard polar33892256
AICA-riboside,5TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2636.4Semi standard non polar33892256
AICA-riboside,5TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2596.4Standard non polar33892256
AICA-riboside,5TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2N)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3619.8Standard polar33892256
AICA-riboside,5TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2576.9Semi standard non polar33892256
AICA-riboside,5TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2543.6Standard non polar33892256
AICA-riboside,5TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3526.9Standard polar33892256
AICA-riboside,5TMS,isomer #4C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C2700.9Semi standard non polar33892256
AICA-riboside,5TMS,isomer #4C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C2659.8Standard non polar33892256
AICA-riboside,5TMS,isomer #4C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C3443.8Standard polar33892256
AICA-riboside,5TMS,isomer #5C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12620.5Semi standard non polar33892256
AICA-riboside,5TMS,isomer #5C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N12615.5Standard non polar33892256
AICA-riboside,5TMS,isomer #5C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N13368.6Standard polar33892256
AICA-riboside,5TMS,isomer #6C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O2689.6Semi standard non polar33892256
AICA-riboside,5TMS,isomer #6C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O2652.4Standard non polar33892256
AICA-riboside,5TMS,isomer #6C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O3398.2Standard polar33892256
AICA-riboside,5TMS,isomer #7C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12607.9Semi standard non polar33892256
AICA-riboside,5TMS,isomer #7C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N12612.0Standard non polar33892256
AICA-riboside,5TMS,isomer #7C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N13333.3Standard polar33892256
AICA-riboside,5TMS,isomer #8C[Si](C)(C)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]1O2697.7Semi standard non polar33892256
AICA-riboside,5TMS,isomer #8C[Si](C)(C)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]1O2718.4Standard non polar33892256
AICA-riboside,5TMS,isomer #8C[Si](C)(C)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]1O3242.3Standard polar33892256
AICA-riboside,5TMS,isomer #9C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2691.1Semi standard non polar33892256
AICA-riboside,5TMS,isomer #9C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2659.7Standard non polar33892256
AICA-riboside,5TMS,isomer #9C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3390.5Standard polar33892256
AICA-riboside,6TMS,isomer #1C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2716.3Semi standard non polar33892256
AICA-riboside,6TMS,isomer #1C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2648.3Standard non polar33892256
AICA-riboside,6TMS,isomer #1C[Si](C)(C)NC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3257.6Standard polar33892256
AICA-riboside,6TMS,isomer #2C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12652.5Semi standard non polar33892256
AICA-riboside,6TMS,isomer #2C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N12602.7Standard non polar33892256
AICA-riboside,6TMS,isomer #2C[Si](C)(C)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N13174.4Standard polar33892256
AICA-riboside,6TMS,isomer #3C[Si](C)(C)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[Si](C)(C)C)[C@@H]1O2732.7Semi standard non polar33892256
AICA-riboside,6TMS,isomer #3C[Si](C)(C)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[Si](C)(C)C)[C@@H]1O2685.9Standard non polar33892256
AICA-riboside,6TMS,isomer #3C[Si](C)(C)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[Si](C)(C)C)[C@@H]1O2977.3Standard polar33892256
AICA-riboside,6TMS,isomer #4C[Si](C)(C)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[Si](C)(C)C2724.7Semi standard non polar33892256
AICA-riboside,6TMS,isomer #4C[Si](C)(C)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[Si](C)(C)C2682.5Standard non polar33892256
AICA-riboside,6TMS,isomer #4C[Si](C)(C)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[Si](C)(C)C2944.8Standard polar33892256
AICA-riboside,6TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO)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)C2727.0Semi standard non polar33892256
AICA-riboside,6TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO)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)C2695.1Standard non polar33892256
AICA-riboside,6TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO)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)C2921.6Standard polar33892256
AICA-riboside,7TMS,isomer #1C[Si](C)(C)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[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2776.9Semi standard non polar33892256
AICA-riboside,7TMS,isomer #1C[Si](C)(C)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[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2663.4Standard non polar33892256
AICA-riboside,7TMS,isomer #1C[Si](C)(C)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[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2834.2Standard polar33892256
AICA-riboside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O2860.7Semi standard non polar33892256
AICA-riboside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O2843.9Semi standard non polar33892256
AICA-riboside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(N)=O)=C1N2839.5Semi standard non polar33892256
AICA-riboside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N12829.2Semi standard non polar33892256
AICA-riboside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O2857.2Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3081.2Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N13077.1Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C3104.6Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)N(C1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C3030.9Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3073.4Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N13060.8Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3107.8Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C3027.8Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13046.8Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3072.5Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13038.4Semi standard non polar33892256
AICA-riboside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3076.9Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2N)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3235.2Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3233.6Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13260.5Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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]1O3320.8Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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]1O3225.0Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13260.0Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N3311.1Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(N)=O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3210.1Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #17CC(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](CO)[C@@H](O)[C@H]1O3353.0Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #18CC(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](CO)[C@@H](O)[C@H]2O)C=N13218.7Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13255.0Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3286.2Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13253.9Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3273.3Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N13284.6Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)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]1O3321.1Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)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]1O3230.8Semi standard non polar33892256
AICA-riboside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13217.3Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[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=N13393.0Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[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=N13238.9Standard non polar33892256
AICA-riboside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C(N)N([C@@H]2O[C@H](CO[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=N13891.5Standard polar33892256
AICA-riboside,4TBDMS,isomer #10CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N13400.7Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #10CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N13365.2Standard non polar33892256
AICA-riboside,4TBDMS,isomer #10CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N13810.6Standard polar33892256
AICA-riboside,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13416.2Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13269.0Standard non polar33892256
AICA-riboside,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13857.8Standard polar33892256
AICA-riboside,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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)C3472.3Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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)C3311.9Standard non polar33892256
AICA-riboside,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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)C3860.0Standard polar33892256
AICA-riboside,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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)C3372.5Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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)C3305.2Standard non polar33892256
AICA-riboside,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)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)C3804.5Standard polar33892256
AICA-riboside,4TBDMS,isomer #14CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3530.2Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #14CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3393.6Standard non polar33892256
AICA-riboside,4TBDMS,isomer #14CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3745.8Standard polar33892256
AICA-riboside,4TBDMS,isomer #15CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13401.7Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #15CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13363.2Standard non polar33892256
AICA-riboside,4TBDMS,isomer #15CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13721.9Standard polar33892256
AICA-riboside,4TBDMS,isomer #16CC(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](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3520.2Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #16CC(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](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3389.8Standard non polar33892256
AICA-riboside,4TBDMS,isomer #16CC(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](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3781.0Standard polar33892256
AICA-riboside,4TBDMS,isomer #17CC(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](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13395.3Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #17CC(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](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13362.2Standard non polar33892256
AICA-riboside,4TBDMS,isomer #17CC(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](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13748.9Standard polar33892256
AICA-riboside,4TBDMS,isomer #18CC(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](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C3467.7Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #18CC(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](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C3478.5Standard non polar33892256
AICA-riboside,4TBDMS,isomer #18CC(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](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C3618.3Standard polar33892256
AICA-riboside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[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)C3432.6Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[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)C3226.1Standard non polar33892256
AICA-riboside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO[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)C3870.6Standard polar33892256
AICA-riboside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13448.0Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13276.1Standard non polar33892256
AICA-riboside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13907.0Standard polar33892256
AICA-riboside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O3492.3Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O3312.5Standard non polar33892256
AICA-riboside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O3886.5Standard polar33892256
AICA-riboside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O3395.9Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O3315.1Standard non polar33892256
AICA-riboside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O3830.5Standard polar33892256
AICA-riboside,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13440.5Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13274.0Standard non polar33892256
AICA-riboside,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13869.3Standard polar33892256
AICA-riboside,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C3491.8Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C3302.8Standard non polar33892256
AICA-riboside,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C3869.1Standard polar33892256
AICA-riboside,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C3390.4Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C3314.0Standard non polar33892256
AICA-riboside,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C3807.7Standard polar33892256
AICA-riboside,4TBDMS,isomer #9CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3527.8Semi standard non polar33892256
AICA-riboside,4TBDMS,isomer #9CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3392.3Standard non polar33892256
AICA-riboside,4TBDMS,isomer #9CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3832.6Standard polar33892256
AICA-riboside,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[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=N13581.9Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[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=N13398.5Standard non polar33892256
AICA-riboside,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=C(N[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[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=N13825.4Standard polar33892256
AICA-riboside,5TBDMS,isomer #10CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13571.8Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #10CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13484.1Standard non polar33892256
AICA-riboside,5TBDMS,isomer #10CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13668.0Standard polar33892256
AICA-riboside,5TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O3621.0Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O3622.4Standard non polar33892256
AICA-riboside,5TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O3455.8Standard polar33892256
AICA-riboside,5TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3616.3Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3618.4Standard non polar33892256
AICA-riboside,5TBDMS,isomer #12CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3481.5Standard polar33892256
AICA-riboside,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3625.4Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3443.8Standard non polar33892256
AICA-riboside,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3874.4Standard polar33892256
AICA-riboside,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3553.8Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3401.6Standard non polar33892256
AICA-riboside,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3813.6Standard polar33892256
AICA-riboside,5TBDMS,isomer #4CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3660.6Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #4CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3517.6Standard non polar33892256
AICA-riboside,5TBDMS,isomer #4CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3748.4Standard polar33892256
AICA-riboside,5TBDMS,isomer #5CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13580.7Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #5CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13475.4Standard non polar33892256
AICA-riboside,5TBDMS,isomer #5CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N13712.8Standard polar33892256
AICA-riboside,5TBDMS,isomer #6CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3655.5Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #6CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3518.1Standard non polar33892256
AICA-riboside,5TBDMS,isomer #6CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3713.9Standard polar33892256
AICA-riboside,5TBDMS,isomer #7CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13574.1Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #7CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13477.1Standard non polar33892256
AICA-riboside,5TBDMS,isomer #7CC(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](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N13686.5Standard polar33892256
AICA-riboside,5TBDMS,isomer #8CC(C)(C)[Si](C)(C)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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O3603.1Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #8CC(C)(C)[Si](C)(C)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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O3606.0Standard non polar33892256
AICA-riboside,5TBDMS,isomer #8CC(C)(C)[Si](C)(C)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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O3535.0Standard polar33892256
AICA-riboside,5TBDMS,isomer #9CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3651.4Semi standard non polar33892256
AICA-riboside,5TBDMS,isomer #9CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3528.1Standard non polar33892256
AICA-riboside,5TBDMS,isomer #9CC(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](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3706.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - AICA-riboside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9430000000-675bbf40b4a04dfec20f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - AICA-riboside GC-MS (3 TMS) - 70eV, Positivesplash10-0kg9-8779500000-a9c8984b44d96de53e392017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - AICA-riboside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 30V, Negative-QTOFsplash10-004i-1900000000-da8f0cdc0fe28d0b25f52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 40V, Negative-QTOFsplash10-004l-7900000000-336109197f247d6945e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 20V, Negative-QTOFsplash10-004i-0900000000-c060e9f97f31c1927d3c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 10V, Negative-QTOFsplash10-004i-0900000000-77c5ec151cbf46016e642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 30V, Positive-QTOFsplash10-03di-3900000000-4c2f4a4576966bfbb5ad2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 40V, Positive-QTOFsplash10-03di-4900000000-097651e11df9c45f361a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 10V, Positive-QTOFsplash10-01t9-0920000000-e19e90d3ffc85e3865922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 0V, Positive-QTOFsplash10-0a4i-0390000000-1e03403462be9141bb3c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 30V, Positive-QTOFsplash10-01ow-9300000000-6152aeb5ea4b0b762a762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 0V, Positive-QTOFsplash10-0a4i-0390000000-32f75647d0ba48153b0f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 20V, Positive-QTOFsplash10-03di-1900000000-cf8f7c2e1ad089e871272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 10V, Positive-QTOFsplash10-004i-0910000000-a101f45b587a72aeaa232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 10V, Positive-QTOFsplash10-01t9-0920000000-72894dd16bb8e00058282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - AICA-riboside 30V, Positive-QTOFsplash10-03di-3900000000-9434ee6ac3a8a4661a5b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 10V, Negative-QTOFsplash10-0a6r-3790000000-19ce0e4eb5316822db202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 20V, Negative-QTOFsplash10-004i-4910000000-be0aa62606b149cdb5de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 40V, Negative-QTOFsplash10-0007-9100000000-d85d74dc8734fb950d492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 10V, Negative-QTOFsplash10-004i-4920000000-d03806b1503a73d09df42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 20V, Negative-QTOFsplash10-0006-9200000000-e42429a50879bca0a9592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 40V, Negative-QTOFsplash10-0006-9300000000-bea7a9a347c9a86df8372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 10V, Positive-QTOFsplash10-004i-0940000000-ea93dd3a2de5f795b0192016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 20V, Positive-QTOFsplash10-004i-1900000000-7fe87a0ee05719a96e282016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 40V, Positive-QTOFsplash10-0a6r-9800000000-1e5c3421d6db24a495fe2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 10V, Positive-QTOFsplash10-03di-1900000000-834f36e8dacd158625542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AICA-riboside 20V, Positive-QTOFsplash10-03di-4900000000-51b6a467a9f7d0152dce2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Breast Milk
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Breast MilkDetected and Quantified1.34 +/- 1.66 uMAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified0.026 +/- 0.011 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)FemaleATIC deficiency
    • Inborn Metabolic ...
 details
UrineDetected and Quantified0.025 +/- 0.015 umol/mmol creatinineAdult (>18 years old)BothLymphosarcomatosis details
UrineDetected and Quantified0.025 +/- 0.015 umol/mmol creatinineAdult (>18 years old)BothRefractory anemia details
UrineDetected and Quantified0.025 +/- 0.015 umol/mmol creatinineAdult (>18 years old)BothNon-Hodgkin's lymphoma details
Associated Disorders and Diseases
Disease References
ATIC deficiency
  1. (). Inborn Metabolic Diseases: Diagnosis and Treatment. Edited by John Fernandes, Jean-Marie Saudubray, Georges van den Berghe, John H. Walter. .
Lymphosarcomatosis
  1. Hornik P, Vyskocilova P, Friedecky D, Adam T: Diagnosing AICA-ribosiduria by capillary electrophoresis. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Oct 20;843(1):15-9. Epub 2006 Jun 23. [PubMed:16798121 ]
Refractory anemia
  1. Hornik P, Vyskocilova P, Friedecky D, Adam T: Diagnosing AICA-ribosiduria by capillary electrophoresis. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Oct 20;843(1):15-9. Epub 2006 Jun 23. [PubMed:16798121 ]
Non-Hodgkin's lymphoma
  1. Hornik P, Vyskocilova P, Friedecky D, Adam T: Diagnosing AICA-ribosiduria by capillary electrophoresis. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Oct 20;843(1):15-9. Epub 2006 Jun 23. [PubMed:16798121 ]
Associated OMIM IDs
DrugBank IDDB04944
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcadesine
METLIN IDNot Available
PubChem Compound17513
PDB IDNot Available
ChEBI ID28498
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Marie S, Heron B, Bitoun P, Timmerman T, Van Den Berghe G, Vincent MF: AICA-ribosiduria: a novel, neurologically devastating inborn error of purine biosynthesis caused by mutation of ATIC. Am J Hum Genet. 2004 Jun;74(6):1276-81. Epub 2004 Apr 26. [PubMed:15114530 ]
  2. Schlimme E, Schneehagen K: Ribonucleosides in human milk. Concentration profiles of these minor constituents as a function of the nursing time. Z Naturforsch C. 1995 Jan-Feb;50(1-2):105-13. [PubMed:7702711 ]
  3. Mullane K: Acadesine: the prototype adenosine regulating agent for reducing myocardial ischaemic injury. Cardiovasc Res. 1993 Jan;27(1):43-7. [PubMed:8458030 ]
  4. Gruber HE: Acadesine: preclinical overview. Adv Exp Med Biol. 1994;370:423-6. [PubMed:7660942 ]
  5. Engler RL: Harnessing nature's own cardiac defense mechanism with acadesine, an adenosine regulating agent: importance of the endothelium. J Card Surg. 1994 May;9(3 Suppl):482-92. [PubMed:8069041 ]
  6. Melton SM, Moomey CB Jr, Ragsdale DN, Trenthem LL, Croce MA, Fabian TC, Proctor KG: Acadesine during fluid resuscitation from shock and abdominal sepsis. Crit Care Med. 1999 Mar;27(3):565-75. [PubMed:10199538 ]
  7. Guigas B, Sakamoto K, Taleux N, Reyna SM, Musi N, Viollet B, Hue L: Beyond AICA riboside: in search of new specific AMP-activated protein kinase activators. IUBMB Life. 2009 Jan;61(1):18-26. doi: 10.1002/iub.135. [PubMed:18798311 ]
  8. Drew BG, Kingwell BA: Acadesine, an adenosine-regulating agent with the potential for widespread indications. Expert Opin Pharmacother. 2008 Aug;9(12):2137-44. doi: 10.1517/14656566.9.12.2137 . [PubMed:18671468 ]
  9. Van Den Neste E, Van den Berghe G, Bontemps F: AICA-riboside (acadesine), an activator of AMP-activated protein kinase with potential for application in hematologic malignancies. Expert Opin Investig Drugs. 2010 Apr;19(4):571-8. doi: 10.1517/13543781003703694. [PubMed:20367195 ]