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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:01:02 UTC

Update Date

2021-09-26 22:56:25 UTC

HMDB ID

HMDB0246998

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,6-Diamino-9-(2-hydroxyethoxymethyl)purine

Description

59277-86-0, also known as 2,6-dhemp or a-134-u, 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 59277-86-0. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-diamino-9-(2-hydroxyethoxymethyl)purine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 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

HMDB0246998
     RDKit          3D
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.8885    2.5599    1.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.3082    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.6547   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.5311   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.2168   -1.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.1058   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.2399   -1.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.2676   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.1782   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.7707    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.0133   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.3078    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.1332   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.3911    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.4330    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.7453    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    3.4329    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    2.5913    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -1.2068   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -1.7093   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -3.0564   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.7210    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.2368    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.9187    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.6043    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    2.1111   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.6383   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595    0.4985    0.6590 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16  2  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv1652309112102012D          

 16 17  0  0  0  0            999 V2000
   -3.4873   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -0.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -2.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -1.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -0.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716   -3.0699    0.0000 N   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246998

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2COCCO)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N6O2/c9-6-5-7(13-8(10)12-6)14(3-11-5)4-16-2-1-15/h3,15H,1-2,4H2,(H4,9,10,12,13)

> <INCHI_KEY>
CSMCRCLIPQDIKB-UHFFFAOYSA-N

> <FORMULA>
C8H12N6O2

> <MOLECULAR_WEIGHT>
224.224

> <EXACT_MASS>
224.10217365

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.233640057239207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-diamino-9H-purin-9-yl)methoxy]ethan-1-ol

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.0844531743333334

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.816988468530624

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10849841632201

> <JCHEM_PKA_STRONGEST_BASIC>
5.850054812144425

> <JCHEM_POLAR_SURFACE_AREA>
125.1

> <JCHEM_REFRACTIVITY>
58.287699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,6-diaminopurin-9-yl)methoxy]ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246998
     RDKit          3D
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.8885    2.5599    1.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.3082    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.6547   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.5311   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.2168   -1.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.1058   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.2399   -1.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.2676   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.1782   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.7707    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.0133   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.3078    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.1332   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.3911    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.4330    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.7453    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    3.4329    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    2.5913    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -1.2068   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -1.7093   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -3.0564   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.7210    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.2368    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.9187    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.6043    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    2.1111   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.6383   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595    0.4985    0.6590 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16  2  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  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      -6.510  -0.323   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.016  -0.003   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -8.786  -1.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.755  -2.481   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.349  -1.855   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.015  -2.625   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.681  -1.855   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.348  -2.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.014  -1.855   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.320  -2.625   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -8.231  -3.946   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -9.738  -4.266   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -10.768  -3.121   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -10.292  -1.657   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -11.323  -0.512   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0     -10.214  -5.731   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0246998
HETATM    1  N1  UNL     1      -2.888   2.560   1.186  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.667   1.308   0.565  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.663   0.655  -0.083  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.397  -0.531  -0.656  1.00  0.00           C  
HETATM    5  N3  UNL     1      -4.447  -1.217  -1.337  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.147  -1.106  -0.606  1.00  0.00           C  
HETATM    7  N4  UNL     1      -1.599  -2.240  -1.068  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.311  -2.268  -0.708  1.00  0.00           C  
HETATM    9  N5  UNL     1      -0.012  -1.178  -0.023  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.235  -0.771   0.563  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.020  -0.013  -0.326  1.00  0.00           O  
HETATM   12  C6  UNL     1       3.185   0.308   0.372  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.132   1.133  -0.479  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.256   1.391   0.324  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.147  -0.433   0.054  1.00  0.00           C  
HETATM   16  N6  UNL     1      -1.445   0.745   0.613  1.00  0.00           N  
HETATM   17  H1  UNL     1      -2.755   3.433   0.653  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.184   2.591   2.174  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.386  -1.207  -0.879  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.346  -1.709  -2.228  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.388  -3.056  -0.936  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.803  -1.721   0.784  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.123  -0.237   1.516  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.918   0.919   1.258  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.692  -0.604   0.740  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.686   2.111  -0.706  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.395   0.638  -1.424  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.559   0.498   0.659  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   19   20
CONECT    6    7   15
CONECT    7    8    8
CONECT    8    9   21
CONECT    9   10   15
CONECT   10   11   22   23
CONECT   11   12
CONECT   12   13   24   25
CONECT   13   14   26   27
CONECT   14   28
CONECT   15   16   16
END

HMDB0246998
     RDKit          3D
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.8885    2.5599    1.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.3082    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.6547   -0.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.5311   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -1.2168   -1.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.1058   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.2399   -1.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -2.2676   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.1782   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.7707    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.0133   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.3078    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.1332   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.3911    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.4330    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.7453    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    3.4329    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    2.5913    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -1.2068   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -1.7093   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -3.0564   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.7210    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.2368    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    0.9187    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.6043    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    2.1111   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.6383   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595    0.4985    0.6590 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16  2  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,6-DHEMP	MeSH
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine	MeSH
a-134-U	MeSH
BW 134U	MeSH

Chemical Formula

C₈H₁₂N₆O₂

Average Molecular Weight

224.224

Monoisotopic Molecular Weight

224.10217365

IUPAC Name

2-[(2,6-diamino-9H-purin-9-yl)methoxy]ethan-1-ol

Traditional Name

2-[(2,6-diaminopurin-9-yl)methoxy]ethanol

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2COCCO)C(N)=N1

InChI Identifier

InChI=1S/C8H12N6O2/c9-6-5-7(13-8(10)12-6)14(3-11-5)4-16-2-1-15/h3,15H,1-2,4H2,(H4,9,10,12,13)

InChI Key

CSMCRCLIPQDIKB-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
N-substituted imidazole
Pyrimidine
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Azacycle
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.92	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	15.11	ChemAxon
pKa (Strongest Basic)	5.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.1 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.29 m³·mol⁻¹	ChemAxon
Polarizability	22.23 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]+	149.885	30932474
DeepCCS	[M-H]-	147.527	30932474
DeepCCS	[M-2H]-	182.473	30932474
DeepCCS	[M+Na]+	157.523	30932474
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	149.8	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine	NC1=NC2=C(N=CN2COCCO)C(N)=N1	3079.7	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine	NC1=NC2=C(N=CN2COCCO)C(N)=N1	2254.3	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine	NC1=NC2=C(N=CN2COCCO)C(N)=N1	2345.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2COCCO[Si](C)(C)C	2506.1	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2COCCO[Si](C)(C)C	2451.8	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2COCCO[Si](C)(C)C	3922.7	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	2491.0	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	2457.5	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	4036.7	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(COCCO)C2=N1	2542.3	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(COCCO)C2=N1	2523.8	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(COCCO)C2=N1	4117.0	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C	2483.7	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C	2517.2	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C	4115.2	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2COCCO)[Si](C)(C)C	2453.7	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2COCCO)[Si](C)(C)C	2488.0	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2COCCO)[Si](C)(C)C	3875.4	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	2548.1	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	2526.0	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	3845.2	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #2	C[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C21	2456.2	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #2	C[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C21	2532.8	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #2	C[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C21	3611.2	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #3	C[Si](C)(C)OCCOCN1C=NC2=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	2477.7	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #3	C[Si](C)(C)OCCOCN1C=NC2=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	2576.6	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #3	C[Si](C)(C)OCCOCN1C=NC2=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	3829.9	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2COCCO	2530.8	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2COCCO	2634.6	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2COCCO	3747.2	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO)C2=N1	2518.8	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO)C2=N1	2612.3	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO)C2=N1	3591.0	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2COCCO[Si](C)(C)C	2564.9	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2COCCO[Si](C)(C)C	2635.5	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2COCCO[Si](C)(C)C	3498.9	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	2554.4	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	2612.5	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO[Si](C)(C)C)C2=N1	3337.1	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C	2533.2	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C	2730.4	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C	3209.4	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,5TMS,isomer #1	C[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	2593.7	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,5TMS,isomer #1	C[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	2731.5	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,5TMS,isomer #1	C[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C21	3033.5	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2COCCO[Si](C)(C)C(C)(C)C	2933.5	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2COCCO[Si](C)(C)C(C)(C)C	2868.2	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2COCCO[Si](C)(C)C(C)(C)C	3905.7	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	2914.5	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	2870.6	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	3986.4	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1	2984.1	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1	2923.5	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1	4005.5	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C(C)(C)C	2932.5	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C(C)(C)C	2915.4	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C(C)(C)C	3980.5	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2COCCO)[Si](C)(C)C(C)(C)C	2906.0	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2COCCO)[Si](C)(C)C(C)(C)C	2879.6	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2COCCO)[Si](C)(C)C(C)(C)C	3786.9	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	3166.1	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	3120.1	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	3821.6	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C21	3059.1	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C21	3124.0	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C21	3611.1	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3094.8	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3155.7	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3796.5	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2COCCO	3123.6	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2COCCO	3241.9	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2COCCO	3724.2	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1	3096.5	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1	3213.2	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1	3593.5	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2COCCO[Si](C)(C)C(C)(C)C	3306.6	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2COCCO[Si](C)(C)C(C)(C)C	3426.4	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2COCCO[Si](C)(C)C(C)(C)C	3599.7	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	3281.9	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	3390.4	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO[Si](C)(C)C(C)(C)C)C2=N1	3485.6	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C(C)(C)C	3235.3	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C(C)(C)C	3482.5	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(COCCO)C2=N1)[Si](C)(C)C(C)(C)C	3398.2	Standard polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3435.7	Semi standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3597.5	Standard non polar	33892256
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C21	3347.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-5900000000-59bfcca20a1c3c4edf5a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine GC-MS (TBDMS_1_3) - 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 - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 10V, Positive-QTOF	splash10-0ufr-0950000000-405fb4335810923bbfe1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 20V, Positive-QTOF	splash10-0udi-0900000000-7286e3400dfddef52429	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 40V, Positive-QTOF	splash10-053r-0900000000-7c21e8f483fe6d359d58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 10V, Negative-QTOF	splash10-00di-0190000000-3c27fd787b31ed5baf56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 20V, Negative-QTOF	splash10-0002-0900000000-0622c4a8444be2021c06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine 40V, Negative-QTOF	splash10-053s-1900000000-f4297ad366e24b2d4f44	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	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	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	¹H NMR Spectrum (1D, 700 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	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	¹³C NMR Spectrum (1D, 900 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

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

85353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94588

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 2,6-Diamino-9-(2-hydroxyethoxymethyl)purine (HMDB0246998)

MOL for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

3D MOL for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

3D SDF for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

3D-SDF for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

PDB for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

3D PDB for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

SMILES for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

INCHI for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

Structure for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

3D Structure for HMDB0246998 (2,6-Diamino-9-(2-hydroxyethoxymethyl)purine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra