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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:45:34 UTC

Update Date

2021-09-26 23:14:15 UTC

HMDB ID

HMDB0257719

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide

Description

N-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}-N-ethylformamide belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on N-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}-N-ethylformamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-n-ethylformamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide 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

HMDB0257719
     RDKit          3D
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymeth...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.2116   -1.5700   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -0.8561    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.3113   -0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    1.5877   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.6000   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1784   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.7320   -2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -0.1873   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3222   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.3749    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.0291   -0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.0115   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    1.0656   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.0811   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -0.3157   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.3548   -1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -1.3603    0.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -2.0152    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.6023    0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.5644    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.4689    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.5045    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.9669    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2754    1.6365    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.1867   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7914    1.7057   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6526    0.3645   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.8382   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088   -2.8652    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -0.1599    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.3087    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.0903    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.8992    0.4959 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  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 24 42  1  0
M  END


  Mrv1652309112120452D          

 24 26  0  0  0  0            999 V2000
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    4.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 22  1  0  0  0  0
  8 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257719

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N6O5/c1-2-18(5-20)12(23)9-7(21)8(22)13(24-9)19-4-17-6-10(14)15-3-16-11(6)19/h3-5,7-9,12-13,21-23H,2H2,1H3,(H2,14,15,16)

> <INCHI_KEY>
MERBRPKLASHSEH-UHFFFAOYSA-N

> <FORMULA>
C13H18N6O5

> <MOLECULAR_WEIGHT>
338.324

> <EXACT_MASS>
338.133867704

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.538492833801065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}-N-ethylformamide

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.211437694666667

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.750767540251797

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128586892710214

> <JCHEM_PKA_STRONGEST_BASIC>
3.921264786394201

> <JCHEM_POLAR_SURFACE_AREA>
159.85

> <JCHEM_REFRACTIVITY>
80.4816

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}-N-ethylformamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257719
     RDKit          3D
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymeth...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.2116   -1.5700   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -0.8561    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.3113   -0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    1.5877   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.6000   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1784   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.7320   -2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -0.1873   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3222   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.3749    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.0291   -0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.0115   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    1.0656   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.0811   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -0.3157   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.3548   -1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -1.3603    0.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -2.0152    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.6023    0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.5644    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.4689    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.5045    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.9669    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    2.1133    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -1.5051   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -1.0321   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -2.6332   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4874   -1.5799    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.6365    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.1867   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1088   -2.8652    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -0.1599    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.3087    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.0903    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.8992    0.4959 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  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 20 11  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
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  2 28  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  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      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.886   6.487   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.725   8.018   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   24                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22    9                                                            
CONECT   23    8                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0257719
HETATM    1  C1  UNL     1      -5.212  -1.570  -0.552  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.263  -0.856   0.402  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.703   0.311  -0.245  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.365   1.588  -0.147  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.875   2.600  -0.710  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.460   0.178  -0.998  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.548  -0.732  -2.022  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.343  -0.187  -0.070  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.137  -0.322  -0.756  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.842  -0.375   0.237  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.142   0.029  -0.245  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.463   1.011  -1.076  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.804   1.066  -1.281  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.341   0.081  -0.551  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.661  -0.316  -0.389  1.00  0.00           C  
HETATM   16  N4  UNL     1       6.708   0.355  -1.055  1.00  0.00           N  
HETATM   17  N5  UNL     1       5.881  -1.360   0.428  1.00  0.00           N  
HETATM   18  C10 UNL     1       4.896  -2.015   1.075  1.00  0.00           C  
HETATM   19  N6  UNL     1       3.627  -1.602   0.894  1.00  0.00           N  
HETATM   20  C11 UNL     1       3.307  -0.564   0.094  1.00  0.00           C  
HETATM   21  C12 UNL     1       0.347   0.469   1.380  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.215   1.504   1.701  1.00  0.00           O  
HETATM   23  C13 UNL     1      -0.984   0.967   0.869  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.874   2.113   0.106  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.252  -1.505  -0.164  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.210  -1.032  -1.523  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.914  -2.633  -0.696  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.806  -0.557   1.323  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.487  -1.580   0.720  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.275   1.636   0.416  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.194   1.187  -1.422  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.913  -1.497  -1.925  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.519  -1.122   0.495  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.859  -1.451   0.577  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.791   1.706  -1.556  1.00  0.00           H  
HETATM   36  H12 UNL     1       7.653   0.365  -0.640  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.548   0.838  -1.953  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.109  -2.865   1.735  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.135  -0.160   2.281  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.084   2.309   1.151  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.737   1.090   1.668  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.340   2.899   0.496  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    6
CONECT    4    5    5   30
CONECT    6    7    8   31
CONECT    7   32
CONECT    8    9   23   33
CONECT    9   10
CONECT   10   11   21   34
CONECT   11   12   20
CONECT   12   13   13   35
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   17
CONECT   16   36   37
CONECT   17   18   18
CONECT   18   19   38
CONECT   19   20   20
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   41
CONECT   24   42
END

HMDB0257719
     RDKit          3D
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymeth...
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.2116   -1.5700   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -0.8561    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029    0.3113   -0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    1.5877   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.6000   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1784   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -0.7320   -2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -0.1873   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.3222   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.3749    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.0291   -0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    1.0115   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    1.0656   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.0811   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -0.3157   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.3548   -1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -1.3603    0.4279 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -2.0152    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.6023    0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.5644    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.4689    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.5045    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.9669    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    2.1133    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -1.5051   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -1.0321   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -2.6332   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.5574    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.5799    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.6365    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.1867   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -1.4967   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -1.1215    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -1.4515    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.7057   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6526    0.3645   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.8382   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088   -2.8652    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -0.1599    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.3087    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.0903    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.8992    0.4959 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  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  8  1  0
 20 11  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈N₆O₅

Average Molecular Weight

338.324

Monoisotopic Molecular Weight

338.133867704

IUPAC Name

N-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}-N-ethylformamide

Traditional Name

N-{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}-N-ethylformamide

CAS Registry Number

Not Available

SMILES

CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C13H18N6O5/c1-2-18(5-20)12(23)9-7(21)8(22)13(24-9)19-4-17-6-10(14)15-3-16-11(6)19/h3-5,7-9,12-13,21-23H,2H2,1H3,(H2,14,15,16)

InChI Key

MERBRPKLASHSEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Imidolactam
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Oxolane
Tertiary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Oxacycle
Alkanolamine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
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	-0.93	ALOGPS
logP	-2.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.85 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.48 m³·mol⁻¹	ChemAxon
Polarizability	32.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.629	30932474
DeepCCS	[M-H]-	163.271	30932474
DeepCCS	[M-2H]-	197.133	30932474
DeepCCS	[M+Na]+	172.91	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide	CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	3948.7	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide	CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	2305.5	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide	CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	3205.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3016.4	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2997.7	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4162.3	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3050.6	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3110.7	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4052.1	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3055.8	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3109.5	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4027.7	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #4	CCN(C=O)C(O)C1OC(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	3060.8	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #4	CCN(C=O)C(O)C1OC(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	3124.2	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TMS,isomer #4	CCN(C=O)C(O)C1OC(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	4089.2	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,5TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(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	3079.4	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,5TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(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	3059.4	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,5TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(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	3654.5	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	3727.8	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	3785.8	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	4308.8	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	3730.5	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	3884.1	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	4172.9	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	3737.2	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	3885.2	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C(C)(C)C)C1OC(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	4153.5	Standard polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #4	CCN(C=O)C(O)C1OC(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	3758.7	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #4	CCN(C=O)C(O)C1OC(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	3907.5	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide,4TBDMS,isomer #4	CCN(C=O)C(O)C1OC(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	4213.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-7902000000-f5c4aa95fbcc4c64e75e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide (HMDB0257719)

MOL for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

3D MOL for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

3D SDF for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

3D-SDF for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

PDB for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

3D PDB for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

SMILES for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

INCHI for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

Structure for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

3D Structure for HMDB0257719 (N-[[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-N-ethylformamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra