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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:35:33 UTC

Update Date

2021-09-26 23:14:01 UTC

HMDB ID

HMDB0257574

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide

Description

4-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanimidic acid belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on 4-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(2r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0257574
     RDKit          3D
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.2375    3.1272    0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    2.4129    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.0382   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    0.9581    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    0.4970   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.0106    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3708   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -0.6879    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.2835   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.7597   -0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -1.3361    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112120352D          

 23 25  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0257574

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CCCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N6O4/c14-7(20)3-1-2-6-9(21)10(22)13(23-6)19-5-18-8-11(15)16-4-17-12(8)19/h4-6,9-10,13,21-22H,1-3H2,(H2,14,20)(H2,15,16,17)

> <INCHI_KEY>
GECUAPJGZGRXSE-UHFFFAOYSA-N

> <FORMULA>
C13H18N6O4

> <MOLECULAR_WEIGHT>
322.325

> <EXACT_MASS>
322.138953084

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09025521712552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.7595785586666672

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.030016142736937

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.479775080693415

> <JCHEM_PKA_STRONGEST_BASIC>
3.9212964320264083

> <JCHEM_POLAR_SURFACE_AREA>
162.4

> <JCHEM_REFRACTIVITY>
78.86549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257574
     RDKit          3D
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.2375    3.1272    0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    2.4129    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.0382   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    0.9581    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    0.4970   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.0106    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3708   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -0.6879    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2837   -0.7597   -0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9052    1.6278   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.5512   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -2.7194   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -3.2470    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.8052   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -15.817   1.369   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -14.410   1.995   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -13.164   1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.325  -0.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.732  -1.068   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -15.978  -0.163   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0     -14.893  -2.600   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0     -11.918  -1.068   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -10.888   0.076   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -11.658   1.410   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -11.031   2.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.801   4.151   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.771   5.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.364   4.669   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.525   3.137   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.030   5.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.697   4.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.363   5.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.029   4.669   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.696   5.439   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.029   3.129   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0     -11.091   6.801   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -13.333   4.312   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0257574
HETATM    1  N1  UNL     1       5.237   3.127   0.533  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.084   2.413   0.125  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.157   3.038  -0.440  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.958   0.958   0.351  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.634   0.497  -0.190  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.453  -1.011   0.021  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.110  -1.371  -0.548  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.067  -0.688   0.077  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.028  -1.283  -0.592  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.284  -0.760  -0.154  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.357  -1.336   0.388  1.00  0.00           C  
HETATM   12  N3  UNL     1      -4.324  -0.436   0.644  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.830   0.745   0.243  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.345   2.033   0.246  1.00  0.00           C  
HETATM   15  N4  UNL     1      -5.646   2.287   0.747  1.00  0.00           N  
HETATM   16  N5  UNL     1      -3.625   3.073  -0.226  1.00  0.00           N  
HETATM   17  C10 UNL     1      -2.397   2.868  -0.705  1.00  0.00           C  
HETATM   18  N6  UNL     1      -1.905   1.628  -0.706  1.00  0.00           N  
HETATM   19  C11 UNL     1      -2.580   0.551  -0.247  1.00  0.00           C  
HETATM   20  C12 UNL     1      -0.800  -2.719  -0.369  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.285  -3.247   0.791  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.730  -2.805  -0.295  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.153  -3.229   0.959  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.755   2.863   1.387  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.559   3.918  -0.030  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.793   0.477  -0.206  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.064   0.714   1.447  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.796   1.059   0.262  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.623   0.745  -1.272  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.543  -1.224   1.095  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.219  -1.570  -0.546  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.043  -1.162  -1.626  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.907  -1.040  -1.668  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.447  -2.376   0.597  1.00  0.00           H  
HETATM   35  H12 UNL     1      -6.423   1.648   0.502  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.867   3.102   1.361  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.766   3.661  -1.099  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.167  -3.301  -1.243  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.436  -4.211   0.671  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.087  -3.439  -1.116  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.351  -4.197   0.905  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    4
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   22   32
CONECT    8    9
CONECT    9   10   20   33
CONECT   10   11   19
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   16
CONECT   15   35   36
CONECT   16   17   17
CONECT   17   18   37
CONECT   18   19   19
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   41
END

HMDB0257574
     RDKit          3D
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.2375    3.1272    0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    2.4129    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.0382   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    0.9581    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    0.4970   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.0106    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3708   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -0.6879    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.2835   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.7597   -0.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -1.3361    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -0.4357    0.6438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    0.7449    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    2.0331    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    2.2875    0.7466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    3.0727   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    2.8685   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.6278   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.5512   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -2.7194   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -3.2470    0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.8052   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -3.2286    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    2.8630    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    3.9179   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.4771   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.7139    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.0592    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    0.7445   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -1.2245    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -1.5704   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -1.1618   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -1.0402   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -2.3761    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232    1.6478    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    3.1016    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    3.6615   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -3.3012   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -4.2109    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -3.4393   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -4.1968    0.9047 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  7  1  0
 19 10  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanimidate	Generator

Chemical Formula

C₁₃H₁₈N₆O₄

Average Molecular Weight

322.325

Monoisotopic Molecular Weight

322.138953084

IUPAC Name

4-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide

Traditional Name

4-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide

CAS Registry Number

Not Available

SMILES

NC(=O)CCCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C13H18N6O4/c14-7(20)3-1-2-6-9(21)10(22)13(23-6)19-5-18-8-11(15)16-4-17-12(8)19/h4-6,9-10,13,21-22H,1-3H2,(H2,14,20)(H2,15,16,17)

InChI Key

GECUAPJGZGRXSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Fatty acyl
Imidolactam
Pyrimidine
N-substituted imidazole
Monosaccharide
Fatty amide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.88	ALOGPS
logP	-1.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.87 m³·mol⁻¹	ChemAxon
Polarizability	32.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.372	30932474
DeepCCS	[M-H]-	161.014	30932474
DeepCCS	[M-2H]-	194.631	30932474
DeepCCS	[M+Na]+	170.742	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide	NC(=O)CCCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	3716.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide	NC(=O)CCCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	2385.7	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide	NC(=O)CCCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	3297.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3119.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3018.3	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4749.4	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #10	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3200.7	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #10	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3278.6	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #10	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4720.9	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(N)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3163.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(N)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2954.7	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(N)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4907.3	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3189.8	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3121.0	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4911.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3213.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3186.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4947.4	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CCCC(N)=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3180.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CCCC(N)=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3128.3	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CCCC(N)=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4822.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #6	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3191.3	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #6	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3118.2	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #6	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4879.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #7	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3206.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #7	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3178.2	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #7	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4925.9	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #8	C[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3186.3	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #8	C[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3120.9	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #8	C[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4798.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3276.5	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3293.3	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	5030.3	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3151.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3069.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4380.5	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #2	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3180.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #2	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3151.6	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #2	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4569.9	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #3	C[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3151.3	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #3	C[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3077.2	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #3	C[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4398.5	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3252.9	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3236.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4593.0	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #5	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3171.0	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #5	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3223.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #5	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4267.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3241.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3232.8	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4561.4	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #7	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3162.2	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #7	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3218.6	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #7	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4233.1	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #8	C[Si](C)(C)N(C(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3275.8	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #8	C[Si](C)(C)N(C(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3394.4	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TMS,isomer #8	C[Si](C)(C)N(C(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	4389.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3226.1	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3194.4	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4143.5	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3137.3	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3139.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3812.3	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3262.9	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3323.2	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4023.8	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #4	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3253.9	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #4	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3312.9	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TMS,isomer #4	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3992.8	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,6TMS,isomer #1	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3266.1	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,6TMS,isomer #1	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3227.5	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,6TMS,isomer #1	C[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3641.1	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3723.7	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3655.7	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4703.7	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3771.2	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3872.5	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4567.2	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(N)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3774.2	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(N)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3620.9	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(N)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4845.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3769.8	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3758.2	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4792.1	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3791.5	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3788.2	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4826.2	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(N)=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3776.1	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(N)=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3760.5	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(N)=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4694.3	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3760.4	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3756.2	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4763.1	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3789.4	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3785.3	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4806.3	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3770.2	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3757.9	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4673.5	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3850.3	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3891.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	4852.0	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3882.7	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3857.5	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4434.1	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3932.9	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3894.6	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4558.2	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3893.6	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3873.4	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CCCC(N)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4426.1	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3964.8	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4006.4	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4559.9	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3870.0	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3999.7	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4295.6	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3956.7	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4004.7	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4533.5	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3854.5	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3995.3	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4269.2	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4038.7	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4122.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4353.9	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4086.0	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4102.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4348.8	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3982.4	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4079.1	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4081.1	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4094.4	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4226.5	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4181.0	Standard polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4089.1	Semi standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4220.7	Standard non polar	33892256
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4155.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-5921000000-0a0d605e6038093fdddd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76504417

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide (HMDB0257574)

MOL for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

3D MOL for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

3D SDF for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

3D-SDF for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

PDB for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

3D PDB for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

SMILES for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

INCHI for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

Structure for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

3D Structure for HMDB0257574 (4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra