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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:53:14 UTC

Update Date

2021-09-26 22:56:12 UTC

HMDB ID

HMDB0246876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5'-Amino-5'-deoxyadenosine

Description

5'-Deoxy-5'-aminoadenosine, also known as 5'-amino-5'-deoxyadenosine, 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 These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom.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. 5'-Deoxy-5'-aminoadenosine exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on 5'-Deoxy-5'-aminoadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5'-amino-5'-deoxyadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5'-Amino-5'-deoxyadenosine 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

HMDB0246876
     RDKit          3D
5'-Amino-5'-deoxyadenosine
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.8253    0.6797   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.3241   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.5291    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.1552    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.1690    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    0.5389    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    1.8126    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    1.8432   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.5960   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.0523   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    0.8762   -1.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -1.2878   -0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.0943   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.5247   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.2148   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.1332    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -2.0887    1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.7752   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.6853    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    1.3161   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -0.2459   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    1.6604   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    2.2707    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.2943    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    0.1233    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    2.7022    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.6845   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    0.6519   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.1884   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.5169   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.5832    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.6682   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -2.2732    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 15  6  1  0
 15  9  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

Structure #1
  Mrv0541 02241207182D          

 19 21  0  0  0  0            999 V2000
   -0.5683    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    5.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246876

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)

> <INCHI_KEY>
GVSGUDGNTHCZHI-UHFFFAOYSA-N

> <FORMULA>
C10H14N6O3

> <MOLECULAR_WEIGHT>
266.2566

> <EXACT_MASS>
266.112738344

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.83811703802826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-9H-purin-9-yl)-5-(aminomethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.197845668333333

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.00322950822467

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467906714048514

> <JCHEM_PKA_STRONGEST_BASIC>
8.79708786004674

> <JCHEM_POLAR_SURFACE_AREA>
145.33

> <JCHEM_REFRACTIVITY>
64.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246876
     RDKit          3D
5'-Amino-5'-deoxyadenosine
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.8253    0.6797   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.3241   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.5291    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.1552    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.1690    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    0.5389    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    1.8126    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    1.8432   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.5960   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.0523   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    0.8762   -1.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -1.2878   -0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.0943   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.5247   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.2148   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.1332    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -2.0887    1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.7752   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.6853    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    1.3161   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -0.2459   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    1.6604   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    2.2707    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.2943    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    0.1233    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    2.7022    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.6845   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    0.6519   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.1884   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.5169   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.5832    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.6682   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -2.2732    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 15  6  1  0
 15  9  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.061   8.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.185   7.569   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   8.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.555   6.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.900  10.006   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.924  -0.237   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.126   9.510   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.095   6.799   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.185   6.029   0.000  0.00  0.00           O+0
CONECT    1    4   11                                                       
CONECT    2   13   14                                                       
CONECT    3   15   16                                                       
CONECT    4    1    6   19                                                  
CONECT    5    8    9   15                                                  
CONECT    6    4    7   17                                                  
CONECT    7    6   10   18                                                  
CONECT    8    5   12   13                                                  
CONECT    9    5   14   16                                                  
CONECT   10    7   16   19                                                  
CONECT   11    1                                                            
CONECT   12    8                                                            
CONECT   13    2    8                                                       
CONECT   14    2    9                                                       
CONECT   15    3    5                                                       
CONECT   16    3    9   10                                                  
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0246876
HETATM    1  N1  UNL     1      -4.825   0.680  -0.047  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.557   1.324  -0.150  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.424   0.529   0.440  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.207   1.155   0.337  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.319   0.169   0.789  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.000   0.539   0.382  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.440   1.813   0.328  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.717   1.843  -0.090  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.129   0.596  -0.315  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.333   0.052  -0.750  1.00  0.00           C  
HETATM   11  N4  UNL     1       5.443   0.876  -1.055  1.00  0.00           N  
HETATM   12  N5  UNL     1       4.361  -1.288  -0.855  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.322  -2.094  -0.572  1.00  0.00           C  
HETATM   14  N6  UNL     1       2.178  -1.525  -0.154  1.00  0.00           N  
HETATM   15  C8  UNL     1       2.043  -0.215  -0.016  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.798  -1.133   0.222  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.969  -2.089   1.244  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.188  -0.775  -0.268  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.149  -1.685   0.140  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.552   1.316  -0.411  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.885  -0.246  -0.487  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.290   1.660  -1.173  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.619   2.271   0.458  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.591   0.294   1.511  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.444   0.123   1.896  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.866   2.702   0.581  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.351   1.685  -1.673  1.00  0.00           H  
HETATM   28  H9  UNL     1       6.368   0.652  -0.642  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.411  -3.188  -0.679  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.186  -1.517  -0.599  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.981  -1.583   2.096  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.130  -0.668  -1.364  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.849  -2.273   0.876  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   22   23
CONECT    3    4   18   24
CONECT    4    5
CONECT    5    6   16   25
CONECT    6    7   15
CONECT    7    8    8   26
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   11   27   28
CONECT   12   13   13
CONECT   13   14   29
CONECT   14   15   15
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   32
CONECT   19   33
END

HMDB0246876
     RDKit          3D
5'-Amino-5'-deoxyadenosine
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.8253    0.6797   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.3241   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    0.5291    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    1.1552    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.1690    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    0.5389    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    1.8126    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    1.8432   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.5960   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.0523   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    0.8762   -1.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -1.2878   -0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.0943   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.5247   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.2148   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -1.1332    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -2.0887    1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.7752   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.6853    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    1.3161   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -0.2459   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    1.6604   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    2.2707    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.2943    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    0.1233    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    2.7022    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.6845   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    0.6519   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.1884   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.5169   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.5832    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.6682   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -2.2732    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 15  6  1  0
 15  9  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5'-Amino-5'-deoxyadenosine	MeSH
5'-Deoxy-5'-aminoadenosine	MeSH

Chemical Formula

C₁₀H₁₄N₆O₃

Average Molecular Weight

266.2566

Monoisotopic Molecular Weight

266.112738344

IUPAC Name

2-(6-amino-9H-purin-9-yl)-5-(aminomethyl)oxolane-3,4-diol

Traditional Name

2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

NCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)

InChI Key

GVSGUDGNTHCZHI-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
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
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)

Source

Exogenous

Exogenous (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	-1.3	ALOGPS
logP	-2.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.85 m³·mol⁻¹	ChemAxon
Polarizability	25.84 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-2H]-	190.949	30932474
DeepCCS	[M+Na]+	166.514	30932474
AllCCS	[M+H]+	161.6	32859911
AllCCS	[M+H-H2O]+	158.0	32859911
AllCCS	[M+NH4]+	165.0	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	159.6	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Amino-5'-deoxyadenosine	NCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12	3450.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine	NCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12	1931.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine	NCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12	2664.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Amino-5'-deoxyadenosine,3TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2726.2	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2689.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4093.9	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #10	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	2790.0	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #10	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	2923.2	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #10	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4083.5	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2716.2	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2662.4	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4147.4	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #3	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2760.2	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #3	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2781.2	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #3	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4259.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	2812.5	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	2886.7	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4310.0	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CN)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2752.6	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CN)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2841.1	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CN)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4019.9	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #6	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2774.7	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #6	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2768.2	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #6	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4231.5	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	2830.5	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	2883.1	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4294.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #8	C[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	2753.5	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #8	C[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	2826.0	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #8	C[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3999.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	2856.5	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	2968.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	4417.3	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2745.1	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2739.7	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #1	C[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3800.5	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #2	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	2794.0	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #2	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	2861.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #2	C[Si](C)(C)OC1C(CN([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3987.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #3	C[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2759.6	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #3	C[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2805.4	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #3	C[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3671.1	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2848.4	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2925.3	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4032.0	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #5	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2775.3	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #5	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2904.1	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #5	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3689.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2855.1	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2924.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4010.7	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #7	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2781.4	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #7	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2891.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #7	C[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3659.5	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #8	C[Si](C)(C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	2891.6	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #8	C[Si](C)(C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3107.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TMS,isomer #8	C[Si](C)(C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3842.5	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2859.4	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2891.2	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3641.7	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #2	C[Si](C)(C)NCC1OC(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	2774.8	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #2	C[Si](C)(C)NCC1OC(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	2854.0	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #2	C[Si](C)(C)NCC1OC(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	3308.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2895.0	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3047.0	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3526.0	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #4	C[Si](C)(C)OC1C(CN([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	2901.8	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #4	C[Si](C)(C)OC1C(CN([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	3037.0	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TMS,isomer #4	C[Si](C)(C)OC1C(CN([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	3505.4	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,6TMS,isomer #1	C[Si](C)(C)OC1C(CN([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	2930.7	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,6TMS,isomer #1	C[Si](C)(C)OC1C(CN([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	2976.0	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,6TMS,isomer #1	C[Si](C)(C)OC1C(CN([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	3210.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3343.2	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3359.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4150.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3360.4	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3545.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4045.4	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3315.3	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3329.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4149.9	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3362.3	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3445.2	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4259.3	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3418.8	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	3496.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C21	4295.8	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CN)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3315.6	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CN)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3460.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CN)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3982.7	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3370.3	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3434.7	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4234.9	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3432.9	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	3493.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O	4282.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3314.2	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3454.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CN)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3966.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3454.4	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3584.8	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	4360.6	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(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	3515.5	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(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	3563.3	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1OC(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	3964.4	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CN([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	3575.3	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CN([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	3621.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CN([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	4081.0	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CN)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	3458.2	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CN)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	3580.3	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CN)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	3806.6	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3602.3	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3724.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4111.3	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1OC(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	3476.4	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1OC(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	3714.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCC1OC(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	3829.5	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3613.7	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3720.3	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4093.8	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1OC(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	3490.9	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1OC(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	3701.9	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCC1OC(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	3808.7	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1OC(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	3656.0	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1OC(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	3853.1	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1OC(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	3918.7	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([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	3759.6	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([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	3824.8	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN([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	3950.2	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1OC(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	3615.4	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1OC(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	3806.4	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC1OC(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	3672.0	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([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	3765.3	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([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	3957.3	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CN([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	3781.7	Standard polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CN([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	3774.0	Semi standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CN([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	3948.5	Standard non polar	33892256
5'-Amino-5'-deoxyadenosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CN([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	3766.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9220000000-ea424d5cbbfc8535ce8e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Amino-5'-deoxyadenosine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 10V, Positive-QTOF	splash10-000i-0940000000-370d9b84ffc054dfaacf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 20V, Positive-QTOF	splash10-000i-0900000000-de70511a85ff1742973a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 40V, Positive-QTOF	splash10-00kr-2900000000-c673db2040bc437f7790	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 10V, Negative-QTOF	splash10-0159-0690000000-72544614973912ed876d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 20V, Negative-QTOF	splash10-001i-0900000000-adb91f49040a1a519986	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 40V, Negative-QTOF	splash10-053r-2900000000-22877d3e54326cb01e8b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 10V, Positive-QTOF	splash10-014i-0090000000-94425f2df5e3fda8843c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 20V, Positive-QTOF	splash10-000i-0930000000-ee0172fbeece5abbfd96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 40V, Positive-QTOF	splash10-000i-1900000000-ddcec7f88c7a5c41ad4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 10V, Negative-QTOF	splash10-00lr-0960000000-e85eb01560fd4721b15c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 20V, Negative-QTOF	splash10-001i-1910000000-c6c9b11b669d8c10587d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Amino-5'-deoxyadenosine 40V, Negative-QTOF	splash10-001i-1900000000-0b31343e9d9ac2e537a6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

234001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

266234

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 5'-Amino-5'-deoxyadenosine (HMDB0246876)

MOL for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

3D MOL for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

3D SDF for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

3D-SDF for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

PDB for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

3D PDB for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

SMILES for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

INCHI for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

Structure for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

3D Structure for HMDB0246876 (5'-Amino-5'-deoxyadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra