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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:50:44 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259318

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tubercidin

Description

2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol belongs to the class of organic compounds known as pyrrolopyrimidine nucleosides and nucleotides. These are nucleoside derivatives containing a ribose derivative which is n-glycosylated to a pyrrolopyrimidine. Also called deazapurine nucleosides, they are analogs of purine nucleosides with the N atom of the purine being replaced by a C atom at position 7. Based on a literature review very few articles have been published on 2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tubercidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tubercidin 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

HMDB0259318
     RDKit          3D
tubercidin
 33 35  0  0  0  0  0  0  0  0999 V2000
    5.3243   -0.1771   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.5209   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    1.6765    0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.2774    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    1.7444    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.5865   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.0544   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.2083   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.2169   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.1424   -0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.2551    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.0034   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.3225   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.0238   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.3816   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.5140    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.0343    1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.4683    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.7401    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    0.2099   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -1.0183   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.2045    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -1.9273   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.0037   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    1.3614    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    1.3834   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054    0.6709   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.0196   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    1.3386   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.5797    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.5894    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.1258    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.4614    1.3430 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  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END


  Mrv1533004161503142D          

 19 21  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259318

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C=CN(C3OC(CO)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)

> <INCHI_KEY>
HDZZVAMISRMYHH-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.595435499047063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.2784600616666668

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891827365310874

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455672460760386

> <JCHEM_PKA_STRONGEST_BASIC>
7.195841857516918

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
65.37160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259318
     RDKit          3D
tubercidin
 33 35  0  0  0  0  0  0  0  0999 V2000
    5.3243   -0.1771   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.5209   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    1.6765    0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.2774    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    1.7444    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.5865   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.0544   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.2083   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.2169   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.1424   -0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.2551    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.0034   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.3225   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.0238   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.3816   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.5140    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.0343    1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.4683    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.7401    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    0.2099   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -1.0183   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.2045    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -1.9273   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.0037   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    1.3614    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    1.3834   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054    0.6709   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.0196   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    1.3386   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.5797    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.5894    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.1258    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.4614    1.3430 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  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.752  -3.186   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322  -5.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.829  -6.217   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.136  -4.862   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.382  -2.416   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.136  -1.511   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0259318
HETATM    1  N1  UNL     1       5.324  -0.177  -0.838  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.190   0.521  -0.308  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.321   1.676   0.364  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.220   2.277   0.834  1.00  0.00           C  
HETATM    5  N3  UNL     1       2.006   1.744   0.642  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.851   0.587  -0.029  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.961  -0.054  -0.523  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.539  -1.208  -1.164  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.167  -1.217  -1.028  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.744  -0.142  -0.348  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.577   0.255   0.024  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.522   0.003  -0.998  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.704   0.322  -0.331  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.923   0.024  -1.169  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.043   0.382  -0.403  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.617  -0.514   0.901  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.364   0.034   1.920  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.119  -0.468   1.226  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.570  -1.740   1.274  1.00  0.00           O  
HETATM   20  H1  UNL     1       5.732   0.210  -1.717  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.687  -1.018  -0.340  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.288   3.205   1.376  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.185  -1.927  -1.656  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.527  -2.004  -1.429  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.633   1.361   0.190  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.705   1.383  -0.029  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.905   0.671  -2.068  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.963  -1.020  -1.481  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.973   1.339  -0.164  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.865  -1.580   0.725  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.084  -0.589   2.221  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.927   0.126   2.140  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.247  -2.461   1.343  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   23
CONECT    9   10   24
CONECT   10   11
CONECT   11   12   18   25
CONECT   12   13
CONECT   13   14   16   26
CONECT   14   15   27   28
CONECT   15   29
CONECT   16   17   18   30
CONECT   17   31
CONECT   18   19   32
CONECT   19   33
END

HMDB0259318
     RDKit          3D
tubercidin
 33 35  0  0  0  0  0  0  0  0999 V2000
    5.3243   -0.1771   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.5209   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    1.6765    0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.2774    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    1.7444    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    0.5865   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.0544   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.2083   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.2169   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.1424   -0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.2551    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.0034   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.3225   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.0238   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.3816   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.5140    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.0343    1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.4683    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.7401    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    0.2099   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -1.0183   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.2045    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -1.9273   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.0037   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    1.3614    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    1.3834   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054    0.6709   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.0196   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    1.3386   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.5797    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.5894    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.1258    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -2.4614    1.3430 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  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄N₄O₄

Average Molecular Weight

266.257

Monoisotopic Molecular Weight

266.101504947

IUPAC Name

2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

NC1=C2C=CN(C3OC(CO)C(O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)

InChI Key

HDZZVAMISRMYHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyrimidine nucleosides and nucleotides. These are nucleoside derivatives containing a ribose derivative which is n-glycosylated to a pyrrolopyrimidine. Also called deazapurine nucleosides, they are analogs of purine nucleosides with the N atom of the purine being replaced by a C atom at position 7.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrrolopyrimidine nucleosides and nucleotides

Sub Class

Not Available

Direct Parent

Pyrrolopyrimidine nucleosides and nucleotides

Alternative Parents

Substituents

Pyrrolopyrimidine ribonucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Pyrrolo[2,3-d]pyrimidine
Pyrrolopyrimidine
Aminopyrimidine
Monosaccharide
Pyrimidine
Imidolactam
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an antibiotic (CPD-13054 )
a 7-deazapurine (CPD-13054 )

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	-0.83	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.65 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.37 m³·mol⁻¹	ChemAxon
Polarizability	25.6 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]+	160.452	30932474
DeepCCS	[M-H]-	158.094	30932474
DeepCCS	[M-2H]-	191.083	30932474
DeepCCS	[M+Na]+	166.545	30932474
AllCCS	[M+H]+	162.1	32859911
AllCCS	[M+H-H2O]+	158.5	32859911
AllCCS	[M+NH4]+	165.4	32859911
AllCCS	[M+Na]+	166.4	32859911
AllCCS	[M-H]-	159.8	32859911
AllCCS	[M+Na-2H]-	159.4	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
tubercidin	NC1=C2C=CN(C3OC(CO)C(O)C3O)C2=NC=N1	3873.8	Standard polar	33892256
tubercidin	NC1=C2C=CN(C3OC(CO)C(O)C3O)C2=NC=N1	1634.5	Standard non polar	33892256
tubercidin	NC1=C2C=CN(C3OC(CO)C(O)C3O)C2=NC=N1	2581.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
tubercidin,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1C=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2631.3	Semi standard non polar	33892256
tubercidin,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1C=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2652.4	Standard non polar	33892256
tubercidin,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1C=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3243.2	Standard polar	33892256
tubercidin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2654.0	Semi standard non polar	33892256
tubercidin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2788.7	Standard non polar	33892256
tubercidin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3314.4	Standard polar	33892256
tubercidin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2660.2	Semi standard non polar	33892256
tubercidin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2781.0	Standard non polar	33892256
tubercidin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3288.4	Standard polar	33892256
tubercidin,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2659.1	Semi standard non polar	33892256
tubercidin,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2760.1	Standard non polar	33892256
tubercidin,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3223.6	Standard polar	33892256
tubercidin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2681.1	Semi standard non polar	33892256
tubercidin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2747.6	Standard non polar	33892256
tubercidin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2974.0	Standard polar	33892256
tubercidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3406.3	Semi standard non polar	33892256
tubercidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3458.2	Standard non polar	33892256
tubercidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3565.9	Standard polar	33892256
tubercidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3426.9	Semi standard non polar	33892256
tubercidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3593.3	Standard non polar	33892256
tubercidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3555.2	Standard polar	33892256
tubercidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3437.1	Semi standard non polar	33892256
tubercidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3581.6	Standard non polar	33892256
tubercidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3535.3	Standard polar	33892256
tubercidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3434.8	Semi standard non polar	33892256
tubercidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3537.6	Standard non polar	33892256
tubercidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3485.3	Standard polar	33892256
tubercidin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3564.4	Semi standard non polar	33892256
tubercidin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3699.5	Standard non polar	33892256
tubercidin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC3=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	3387.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9230000000-89e08380030ffff76c09	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tubercidin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

5402

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 ]

Enzymes

Enzyme Details

1. Equilibrative nucleoside transporter 3

General function:: Involved in nucleoside transmembrane transporter activity
Specific function:: Mediates both influx and efflux of nucleosides across the membrane (equilibrative transporter). Mediates transport of adenine, adenosine and uridine, as well as several nucleoside analog drugs, such as anticancer and antiviral agents, including cladribine, cordycepin, tubercidin and AZT. Does not transport hypoxanthine
Gene Name:: SLC29A3
Uniprot ID:: Q9BZD2
Molecular weight:: 51799.9

Showing metabocard for Tubercidin (HMDB0259318)

MOL for HMDB0259318 (Tubercidin)

3D MOL for HMDB0259318 (Tubercidin)

3D SDF for HMDB0259318 (Tubercidin)

3D-SDF for HMDB0259318 (Tubercidin)

PDB for HMDB0259318 (Tubercidin)

3D PDB for HMDB0259318 (Tubercidin)

SMILES for HMDB0259318 (Tubercidin)

INCHI for HMDB0259318 (Tubercidin)

Structure for HMDB0259318 (Tubercidin)

3D Structure for HMDB0259318 (Tubercidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra

Enzymes