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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:46 UTC

Update Date

2021-09-26 22:58:02 UTC

HMDB ID

HMDB0248007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adenosine dialdehyde

Description

Adenosine,periodate oxidized, also known as pi-adenosine or periodate-oxidized adenosine, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on Adenosine,periodate oxidized. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adenosine dialdehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adenosine dialdehyde 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

HMDB0248007
     RDKit          3D
Adenosine dialdehyde
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9468    0.8294    0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.3912   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.0119   -1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.4038   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -0.4516   -1.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.0899   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3363    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.6294    1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.4090    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.0344   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.4015   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.7810   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.7279   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.4089    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.4358    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    1.4360    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    2.2664    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -0.4188    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -1.0055    1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.3715    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    1.6273    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -0.7000   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    0.5446    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    0.3047   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.8695   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.9953   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.4540    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -1.2290   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    0.2405   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.7613    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
  7  2  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
M  END


  Mrv1652309112103102D          

 19 20  0  0  0  0            999 V2000
   -4.2051    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -0.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -1.5357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248007

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C(OC(CO)C=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)

> <INCHI_KEY>
ILMNSCQOSGKTNZ-UHFFFAOYSA-N

> <FORMULA>
C10H11N5O4

> <MOLECULAR_WEIGHT>
265.229

> <EXACT_MASS>
265.081103854

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.784180406561582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-1.7923614599999997

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.2976982673139

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.507838128032144

> <JCHEM_PKA_STRONGEST_BASIC>
3.890755266565079

> <JCHEM_POLAR_SURFACE_AREA>
133.22

> <JCHEM_REFRACTIVITY>
63.8016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-hydroxypropanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248007
     RDKit          3D
Adenosine dialdehyde
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9468    0.8294    0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.3912   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.0119   -1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.4038   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -0.4516   -1.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.0899   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3363    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.6294    1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.4090    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.0344   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.4015   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.7810   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.7279   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.4089    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.4358    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    1.4360    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    2.2664    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -0.4188    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -1.0055    1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.3715    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    1.6273    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -0.7000   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    0.5446    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    0.3047   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.8695   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.9953   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.4540    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -1.2290   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    0.2405   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.7613    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
  7  2  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
 18 29  1  0
 19 30  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      -7.849   0.887   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.343   0.567   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.867  -0.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.898  -2.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.404  -1.722   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.880  -0.258   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -9.434  -2.867   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -6.128  -3.376   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.621  -3.056   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.460  -1.524   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.127  -0.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.127   0.786   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.460   1.556   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.793  -1.524   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.459  -0.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.874  -1.524   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.208  -0.754   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.459   0.786   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.874   1.556   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   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0248009
HETATM    1  N1  UNL     1      -4.392  -0.343   2.350  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.753  -0.018   1.125  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.363   0.608   0.108  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.731   0.904  -1.044  1.00  0.00           C  
HETATM    5  N3  UNL     1      -2.442   0.557  -1.175  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.754  -0.084  -0.180  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.420  -0.376   0.988  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.526  -0.985   1.758  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.350  -1.081   1.126  1.00  0.00           C  
HETATM   10  N5  UNL     1      -0.491  -0.522  -0.078  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.519  -0.388  -1.126  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.143  -1.167  -2.329  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.954  -1.000  -2.814  1.00  0.00           O  
HETATM   14  O2  UNL     1       1.785  -0.668  -0.674  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.673   0.362  -0.730  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.807  -0.010  -1.618  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.819  -1.102  -2.156  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.288   0.691   0.629  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.168   1.754   0.416  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.841   0.436   2.892  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.424  -1.328   2.719  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.293   1.411  -1.818  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.570  -1.547   1.542  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.527   0.694  -1.453  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.865  -1.859  -2.730  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.251   1.303  -1.139  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.637   0.651  -1.816  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.520   1.052   1.341  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.819  -0.215   1.019  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.341   2.268   1.263  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   22
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   14   24
CONECT   12   13   13   25
CONECT   14   15
CONECT   15   16   18   26
CONECT   16   17   17   27
CONECT   18   19   28   29
CONECT   19   30
END

HMDB0248007
     RDKit          3D
Adenosine dialdehyde
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.9468    0.8294    0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.3912   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.0119   -1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.4038   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -0.4516   -1.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.0899   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3363    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    0.6294    1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    0.4090    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.0344   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.4015   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.7810   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.7279   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.4089    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.4358    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    1.4360    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    2.2664    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -0.4188    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -1.0055    1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.3715    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    1.6273    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -0.7000   -3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    0.5446    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    0.3047   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.8695   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.9953   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.4540    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -1.2290   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    0.2405   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.7613    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
  7  2  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
 18 29  1  0
 19 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenosine,periodic acid oxidized	Generator
PI-adenosine	MeSH
Periodate-oxidized adenosine	MeSH
Periodate-oxidized adenosine, (R-(r,r))-isomer	MeSH

Chemical Formula

C₁₀H₁₁N₅O₄

Average Molecular Weight

265.229

Monoisotopic Molecular Weight

265.081103854

IUPAC Name

2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-hydroxypropanal

Traditional Name

2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-hydroxypropanal

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C(OC(CO)C=O)C=O

InChI Identifier

InChI=1S/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)

InChI Key

ILMNSCQOSGKTNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Azacycle
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aldehyde
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	-1.8	ALOGPS
logP	-1.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	3.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.8 m³·mol⁻¹	ChemAxon
Polarizability	23.78 Å³	ChemAxon
Number of Rings	2	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]+	155.98	30932474
DeepCCS	[M-H]-	153.622	30932474
DeepCCS	[M-2H]-	186.599	30932474
DeepCCS	[M+Na]+	162.073	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.8	32859911
AllCCS	[M+NH4]+	161.4	32859911
AllCCS	[M+Na]+	162.3	32859911
AllCCS	[M-H]-	156.9	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	156.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenosine dialdehyde,1TMS,isomer #1	C[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N)N=CN=C21	2542.2	Semi standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #1	C[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N)N=CN=C21	2321.3	Standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #1	C[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N)N=CN=C21	4495.6	Standard polar	33892256
Adenosine dialdehyde,1TMS,isomer #2	C[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N)N=CN=C21	2706.9	Semi standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #2	C[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N)N=CN=C21	2426.6	Standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #2	C[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N)N=CN=C21	4654.0	Standard polar	33892256
Adenosine dialdehyde,1TMS,isomer #3	C[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N)N=CN=C21	2704.8	Semi standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #3	C[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N)N=CN=C21	2480.2	Standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #3	C[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N)N=CN=C21	4685.1	Standard polar	33892256
Adenosine dialdehyde,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO	2611.5	Semi standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO	2445.5	Standard non polar	33892256
Adenosine dialdehyde,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO	4592.3	Standard polar	33892256
Adenosine dialdehyde,2TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(C=O)N1C=NC2=C(N)N=CN=C21	2673.2	Semi standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(C=O)N1C=NC2=C(N)N=CN=C21	2446.8	Standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(C=O)N1C=NC2=C(N)N=CN=C21	4181.8	Standard polar	33892256
Adenosine dialdehyde,2TMS,isomer #2	C[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	2629.4	Semi standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #2	C[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	2461.2	Standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #2	C[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	4202.2	Standard polar	33892256
Adenosine dialdehyde,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO[Si](C)(C)C	2556.4	Semi standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO[Si](C)(C)C	2420.6	Standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO[Si](C)(C)C	4037.9	Standard polar	33892256
Adenosine dialdehyde,2TMS,isomer #4	C[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	2808.2	Semi standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #4	C[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	2502.4	Standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #4	C[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	4335.2	Standard polar	33892256
Adenosine dialdehyde,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C)CO	2702.7	Semi standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C)CO	2550.4	Standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C)CO	4246.1	Standard polar	33892256
Adenosine dialdehyde,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(C=O)CO	2684.5	Semi standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(C=O)CO	2605.9	Standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(C=O)CO	4319.6	Standard polar	33892256
Adenosine dialdehyde,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO)[Si](C)(C)C	2583.8	Semi standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO)[Si](C)(C)C	2549.7	Standard non polar	33892256
Adenosine dialdehyde,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO)[Si](C)(C)C	3975.7	Standard polar	33892256
Adenosine dialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	2738.0	Semi standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	2482.8	Standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)N1C=NC2=C(N)N=CN=C21	4051.4	Standard polar	33892256
Adenosine dialdehyde,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C)CO[Si](C)(C)C	2652.4	Semi standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C)CO[Si](C)(C)C	2501.8	Standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C)CO[Si](C)(C)C	3889.5	Standard polar	33892256
Adenosine dialdehyde,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(C=O)CO[Si](C)(C)C	2636.7	Semi standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(C=O)CO[Si](C)(C)C	2525.8	Standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(C=O)CO[Si](C)(C)C	3896.2	Standard polar	33892256
Adenosine dialdehyde,3TMS,isomer #4	C[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2521.9	Semi standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #4	C[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2528.4	Standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #4	C[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3411.6	Standard polar	33892256
Adenosine dialdehyde,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)CO	2780.1	Semi standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)CO	2583.1	Standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)CO	4117.8	Standard polar	33892256
Adenosine dialdehyde,3TMS,isomer #6	C[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2661.7	Semi standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #6	C[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2582.0	Standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #6	C[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3673.7	Standard polar	33892256
Adenosine dialdehyde,3TMS,isomer #7	C[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2612.2	Semi standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #7	C[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2657.8	Standard non polar	33892256
Adenosine dialdehyde,3TMS,isomer #7	C[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3749.3	Standard polar	33892256
Adenosine dialdehyde,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)CO[Si](C)(C)C	2743.1	Semi standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)CO[Si](C)(C)C	2514.2	Standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)CO[Si](C)(C)C	3798.9	Standard polar	33892256
Adenosine dialdehyde,4TMS,isomer #2	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2650.3	Semi standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #2	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2526.0	Standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #2	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(C=O)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3333.2	Standard polar	33892256
Adenosine dialdehyde,4TMS,isomer #3	C[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2611.5	Semi standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #3	C[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2597.5	Standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #3	C[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3323.6	Standard polar	33892256
Adenosine dialdehyde,4TMS,isomer #4	C[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2721.9	Semi standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #4	C[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2626.0	Standard non polar	33892256
Adenosine dialdehyde,4TMS,isomer #4	C[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3585.9	Standard polar	33892256
Adenosine dialdehyde,5TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2738.3	Semi standard non polar	33892256
Adenosine dialdehyde,5TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2569.5	Standard non polar	33892256
Adenosine dialdehyde,5TMS,isomer #1	C[Si](C)(C)OC=C(CO[Si](C)(C)C)OC(=CO[Si](C)(C)C)N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3308.1	Standard polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N)N=CN=C21	2801.7	Semi standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N)N=CN=C21	2520.7	Standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N)N=CN=C21	4493.1	Standard polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N)N=CN=C21	2930.8	Semi standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N)N=CN=C21	2599.3	Standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N)N=CN=C21	4667.4	Standard polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N)N=CN=C21	2921.5	Semi standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N)N=CN=C21	2630.0	Standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N)N=CN=C21	4698.1	Standard polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO	2790.8	Semi standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO	2612.0	Standard non polar	33892256
Adenosine dialdehyde,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO	4489.8	Standard polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(C=O)N1C=NC2=C(N)N=CN=C21	3107.0	Semi standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(C=O)N1C=NC2=C(N)N=CN=C21	2820.1	Standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(C=O)N1C=NC2=C(N)N=CN=C21	4215.0	Standard polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	3077.2	Semi standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	2831.9	Standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	4227.9	Standard polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO[Si](C)(C)C(C)(C)C	2928.2	Semi standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO[Si](C)(C)C(C)(C)C	2814.0	Standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO[Si](C)(C)C(C)(C)C	3984.9	Standard polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	3214.7	Semi standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	2812.3	Standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	4387.1	Standard polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C(C)(C)C)CO	3075.1	Semi standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C(C)(C)C)CO	2887.0	Standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C(C)(C)C)CO	4215.6	Standard polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(C=O)CO	3061.2	Semi standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(C=O)CO	2916.9	Standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(C=O)CO	4273.7	Standard polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO)[Si](C)(C)C(C)(C)C	2990.8	Semi standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO)[Si](C)(C)C(C)(C)C	2893.0	Standard non polar	33892256
Adenosine dialdehyde,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C(C=O)OC(C=O)CO)[Si](C)(C)C(C)(C)C	3862.2	Standard polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	3360.2	Semi standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	2974.6	Standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N)N=CN=C21	4147.7	Standard polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3209.9	Semi standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3061.0	Standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(C=O)OC(=CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3929.8	Standard polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(C=O)CO[Si](C)(C)C(C)(C)C	3214.5	Semi standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(C=O)CO[Si](C)(C)C(C)(C)C	3089.2	Standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(C=O)CO[Si](C)(C)C(C)(C)C	3932.6	Standard polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3114.5	Semi standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3093.6	Standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(C=O)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3495.5	Standard polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)CO	3345.0	Semi standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)CO	3052.1	Standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)CO	4150.8	Standard polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3232.1	Semi standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3154.4	Standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(CO)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3724.7	Standard polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3203.5	Semi standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3200.3	Standard non polar	33892256
Adenosine dialdehyde,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3772.9	Standard polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3497.3	Semi standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3197.7	Standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C(=CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3938.4	Standard polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3377.5	Semi standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3279.4	Standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(C=O)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3547.2	Standard polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3360.8	Semi standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3333.3	Standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(OC(C=O)CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3537.4	Standard polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3451.2	Semi standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3279.7	Standard non polar	33892256
Adenosine dialdehyde,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(CO)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3742.9	Standard polar	33892256
Adenosine dialdehyde,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3632.3	Semi standard non polar	33892256
Adenosine dialdehyde,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3407.9	Standard non polar	33892256
Adenosine dialdehyde,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(CO[Si](C)(C)C(C)(C)C)OC(=CO[Si](C)(C)C(C)(C)C)N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3613.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0040-9880000000-a2968b86801839d5c633	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine dialdehyde 10V, Positive-QTOF	splash10-000i-0940000000-c8b4021965f41df2843b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine dialdehyde 20V, Positive-QTOF	splash10-000i-0910000000-b993c52163cd2f20cab8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine dialdehyde 40V, Positive-QTOF	splash10-000i-0900000000-3a2f3b0d3c48abde5664	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine dialdehyde 10V, Negative-QTOF	splash10-001i-4920000000-767981167c5c30a29df1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine dialdehyde 20V, Negative-QTOF	splash10-001i-0900000000-51a37cf85807117d4b90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine dialdehyde 40V, Negative-QTOF	splash10-001i-1900000000-366eed58ae6c5ee3188b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

90277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99920

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 Adenosine dialdehyde (HMDB0248007)

MOL for HMDB0248007 (Adenosine dialdehyde)

3D MOL for HMDB0248007 (Adenosine dialdehyde)

3D SDF for HMDB0248007 (Adenosine dialdehyde)

3D-SDF for HMDB0248007 (Adenosine dialdehyde)

PDB for HMDB0248007 (Adenosine dialdehyde)

3D PDB for HMDB0248007 (Adenosine dialdehyde)

SMILES for HMDB0248007 (Adenosine dialdehyde)

INCHI for HMDB0248007 (Adenosine dialdehyde)

Structure for HMDB0248007 (Adenosine dialdehyde)

3D Structure for HMDB0248007 (Adenosine dialdehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra