Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:08:02 UTC

Update Date

2021-09-26 22:54:57 UTC

HMDB ID

HMDB0246094

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-Deoxythymidine

Description

3'-Deoxythymidine belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review a significant number of articles have been published on 3'-Deoxythymidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-deoxythymidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-Deoxythymidine 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

HMDB0246094
     RDKit          3D
3'-Deoxythymidine
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.7214    1.8132   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.5940   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.6559   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -0.4629    0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.3945    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.5246   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.8866   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.5367    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.5135   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.2720    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.7200   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.6326    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -2.7249    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -1.7179   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -0.6226   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -0.7215   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.5387   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    2.2474    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.5734   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    1.6481   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.3285    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.7740   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.4018    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.9169   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.3354    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.6005    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    2.5276    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    1.4836   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    0.3584    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.6383   -0.2158 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15  2  1  0
 11  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
M  END


  Mrv1652309112101082D          

 16 17  0  0  0  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 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
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246094

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CCC(CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)

> <INCHI_KEY>
XKKCQTLDIPIRQD-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O4

> <MOLECULAR_WEIGHT>
226.232

> <EXACT_MASS>
226.095356939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.485008141478467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.4104008243333331

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.674453866518764

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960477817670686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9416976541145035

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
54.61810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymidine, 3'-deoxy-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246094
     RDKit          3D
3'-Deoxythymidine
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.7214    1.8132   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.5940   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.6559   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -0.4629    0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.3945    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.5246   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.8866   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.5367    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.5135   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.2720    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.7200   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.6326    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -2.7249    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -1.7179   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -0.6226   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -0.7215   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.5387   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    2.2474    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.5734   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    1.6481   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.3285    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.7740   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.4018    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.9169   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.3354    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.6005    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    2.5276    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    1.4836   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    0.3584    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.6383   -0.2158 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15  2  1  0
 11  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.517  -0.748   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0246094
HETATM    1  C1  UNL     1       3.721   1.813  -0.761  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.938   0.594  -0.438  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.580   0.656  -0.101  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.906  -0.463   0.184  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.467  -0.395   0.524  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.306  -1.525  -0.010  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.700  -0.887  -0.001  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.403   0.537   0.447  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.397   1.513  -0.120  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.659   1.272   0.416  1.00  0.00           O  
HETATM   11  O2  UNL     1      -1.121   0.720  -0.045  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.549  -1.633   0.141  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.981  -2.725   0.397  1.00  0.00           O  
HETATM   14  N2  UNL     1       2.873  -1.718  -0.184  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.574  -0.623  -0.474  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.811  -0.721  -0.776  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.566   1.539  -1.445  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.192   2.247   0.151  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.104   2.573  -1.273  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.147   1.648  -0.094  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.662  -0.328   1.621  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.093  -1.774  -1.059  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.347  -2.402   0.639  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.177  -0.917  -0.982  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.336  -1.335   0.794  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.361   0.600   1.534  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.069   2.528   0.191  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.470   1.484  -1.206  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.749   0.358   0.791  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.371  -2.638  -0.216  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   15
CONECT    3    4   20
CONECT    4    5   12
CONECT    5    6   11   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   11   26
CONECT    9   10   27   28
CONECT   10   29
CONECT   12   13   13   14
CONECT   14   15   30
CONECT   15   16   16
END

HMDB0246094
     RDKit          3D
3'-Deoxythymidine
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.7214    1.8132   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.5940   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.6559   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -0.4629    0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.3945    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.5246   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.8866   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.5367    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.5135   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.2720    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.7200   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.6326    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -2.7249    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -1.7179   -0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -0.6226   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -0.7215   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.5387   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    2.2474    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.5734   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    1.6481   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.3285    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.7740   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -2.4018    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.9169   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.3354    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.6005    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    2.5276    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    1.4836   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    0.3584    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.6383   -0.2158 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15  2  1  0
 11  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄N₂O₄

Average Molecular Weight

226.232

Monoisotopic Molecular Weight

226.095356939

IUPAC Name

1-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

thymidine, 3'-deoxy-

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CCC(CO)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)

InChI Key

XKKCQTLDIPIRQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
Pyrimidone
Hydropyrimidine
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.86	ALOGPS
logP	-0.41	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.62 m³·mol⁻¹	ChemAxon
Polarizability	22.49 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]+	151.02	30932474
DeepCCS	[M-H]-	148.038	30932474
DeepCCS	[M-2H]-	184.975	30932474
DeepCCS	[M+Na]+	160.515	30932474
AllCCS	[M+H]+	150.5	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.2	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	152.2	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Deoxythymidine	CC1=CN(C2CCC(CO)O2)C(=O)NC1=O	2954.0	Standard polar	33892256
3'-Deoxythymidine	CC1=CN(C2CCC(CO)O2)C(=O)NC1=O	2173.2	Standard non polar	33892256
3'-Deoxythymidine	CC1=CN(C2CCC(CO)O2)C(=O)NC1=O	2207.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Deoxythymidine,2TMS,isomer #1	CC1=CN(C2CCC(CO[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	2271.1	Semi standard non polar	33892256
3'-Deoxythymidine,2TMS,isomer #1	CC1=CN(C2CCC(CO[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	2318.2	Standard non polar	33892256
3'-Deoxythymidine,2TMS,isomer #1	CC1=CN(C2CCC(CO[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	2661.9	Standard polar	33892256
3'-Deoxythymidine,2TBDMS,isomer #1	CC1=CN(C2CCC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2732.2	Semi standard non polar	33892256
3'-Deoxythymidine,2TBDMS,isomer #1	CC1=CN(C2CCC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2740.2	Standard non polar	33892256
3'-Deoxythymidine,2TBDMS,isomer #1	CC1=CN(C2CCC(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2808.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Deoxythymidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9620000000-15d8051216c60a727835	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Deoxythymidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Deoxythymidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Deoxythymidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Deoxythymidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Deoxythymidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3'-Deoxythymidine 10V, Negative-QTOF	splash10-004i-0090000000-da3ac7903cebe47a458b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3'-Deoxythymidine 10V, Positive-QTOF	splash10-004i-0900000000-8f78a55d4987b678906f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3'-Deoxythymidine 20V, Positive-QTOF	splash10-004i-0900000000-220cda9c8e0e548ff7be	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Deoxythymidine 10V, Positive-QTOF	splash10-004i-0900000000-1a8702b850443a76cf88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Deoxythymidine 20V, Positive-QTOF	splash10-0059-7900000000-0956c48101d4f5a0a6e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Deoxythymidine 40V, Positive-QTOF	splash10-0a59-9300000000-dd94754401c40df88fef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Deoxythymidine 10V, Negative-QTOF	splash10-004i-0190000000-7b687d7b026b435f05a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Deoxythymidine 20V, Negative-QTOF	splash10-002f-9400000000-8693f23d54de751a69ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Deoxythymidine 40V, Negative-QTOF	splash10-0006-9200000000-698e90af9d6133928fdb	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	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 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, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	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

5090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280

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 3'-Deoxythymidine (HMDB0246094)

MOL for HMDB0246094 (3'-Deoxythymidine)

3D MOL for HMDB0246094 (3'-Deoxythymidine)

3D SDF for HMDB0246094 (3'-Deoxythymidine)

3D-SDF for HMDB0246094 (3'-Deoxythymidine)

PDB for HMDB0246094 (3'-Deoxythymidine)

3D PDB for HMDB0246094 (3'-Deoxythymidine)

SMILES for HMDB0246094 (3'-Deoxythymidine)

INCHI for HMDB0246094 (3'-Deoxythymidine)

Structure for HMDB0246094 (3'-Deoxythymidine)

3D Structure for HMDB0246094 (3'-Deoxythymidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra