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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:09:07 UTC

Update Date

2021-09-26 22:54:59 UTC

HMDB ID

HMDB0246113

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3',5'-Dideoxythymidine

Description

3',5'-Dideoxythymidine belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a small amount of articles have been published on 3',5'-Dideoxythymidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3',5'-dideoxythymidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3',5'-Dideoxythymidine 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

HMDB0246113
     RDKit          3D
3',5'-Dideoxythymidine
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.5558    1.2315    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.2105    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4864    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -0.3870   -0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.0309   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.1899   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.5637   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.8989   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.5191    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.8380    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -1.5484   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -2.4119   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.8265   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.9816   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.2135    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.8094    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.6381    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.0579    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.4557    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    0.5369   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.0370   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.4433   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.7475   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.9252    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.4318   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    1.8491    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.7222    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    2.3603    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -2.7398   -1.0396 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
  8 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
M  END

  Mrv1652309112101092D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246113

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(O1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3/c1-6-5-12(10(14)11-9(6)13)8-4-3-7(2)15-8/h5,7-8H,3-4H2,1-2H3,(H,11,13,14)

> <INCHI_KEY>
JIQLAAKADXSVTE-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O3

> <MOLECULAR_WEIGHT>
210.233

> <EXACT_MASS>
210.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.531878560601328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1-(5-methyloxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.6365091423333337

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960489671913232

> <JCHEM_PKA_STRONGEST_BASIC>
-4.167184267088193

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
53.0744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1-(5-methyloxolan-2-yl)-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246113
     RDKit          3D
3',5'-Dideoxythymidine
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.5558    1.2315    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.2105    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4864    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -0.3870   -0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.0309   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.1899   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.5637   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.8989   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.5191    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.8380    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -1.5484   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -2.4119   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.8265   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.9816   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.2135    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.8094    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.6381    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.0579    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.4557    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    0.5369   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.0370   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.4433   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.7475   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.9252    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.4318   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    1.8491    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.7222    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    2.3603    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -2.7398   -1.0396 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
  8 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.006  -9.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0246113
HETATM    1  C1  UNL     1       3.556   1.231   1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.754   0.210   0.344  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.442   0.486   0.078  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.668  -0.387  -0.582  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.692  -0.031  -0.825  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.650  -1.190  -0.808  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.862  -0.564  -0.113  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.492   0.899  -0.081  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.174   1.519   1.117  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.111   0.838   0.182  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.191  -1.548  -0.985  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.489  -2.412  -1.618  1.00  0.00           O  
HETATM   13  N2  UNL     1       2.482  -1.826  -0.726  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.282  -0.982  -0.072  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.484  -1.213   0.182  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.485   0.809   1.497  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.878   1.638   1.867  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.738   2.058   0.361  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.036   1.456   0.424  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.736   0.537  -1.773  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.324  -2.037  -0.195  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.917  -1.443  -1.847  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.781  -0.747  -0.705  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.956  -0.925   0.935  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.717   1.432  -1.015  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.182   1.849   0.847  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.194   0.722   1.916  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.602   2.360   1.551  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.905  -2.740  -1.040  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   14
CONECT    3    4   19
CONECT    4    5   11
CONECT    5    6   10   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   10   25
CONECT    9   26   27   28
CONECT   11   12   12   13
CONECT   13   14   29
CONECT   14   15   15
END

HMDB0246113
     RDKit          3D
3',5'-Dideoxythymidine
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.5558    1.2315    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.2105    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4864    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -0.3870   -0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.0309   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.1899   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.5637   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.8989   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    1.5191    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.8380    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -1.5484   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -2.4119   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.8265   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.9816   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.2135    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.8094    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.6381    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.0579    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.4557    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    0.5369   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.0370   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.4433   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.7475   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -0.9252    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.4318   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    1.8491    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.7222    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    2.3603    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -2.7398   -1.0396 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
  8 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄N₂O₃

Average Molecular Weight

210.233

Monoisotopic Molecular Weight

210.100442319

IUPAC Name

5-methyl-1-(5-methyloxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

5-methyl-1-(5-methyloxolan-2-yl)-3H-pyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

CC1CCC(O1)N1C=C(C)C(=O)NC1=O

InChI Identifier

InChI=1S/C10H14N2O3/c1-6-5-12(10(14)11-9(6)13)8-4-3-7(2)15-8/h5,7-8H,3-4H2,1-2H3,(H,11,13,14)

InChI Key

JIQLAAKADXSVTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Urea
Lactam
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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)

Source

Exogenous

Exogenous (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	0.19	ALOGPS
logP	0.64	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	53.07 m³·mol⁻¹	ChemAxon
Polarizability	21.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	147.233	30932474
DeepCCS	[M-H]-	143.76	30932474
DeepCCS	[M-2H]-	180.849	30932474
DeepCCS	[M+Na]+	156.388	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',5'-Dideoxythymidine	CC1CCC(O1)N1C=C(C)C(=O)NC1=O	2542.4	Standard polar	33892256
3',5'-Dideoxythymidine	CC1CCC(O1)N1C=C(C)C(=O)NC1=O	1945.5	Standard non polar	33892256
3',5'-Dideoxythymidine	CC1CCC(O1)N1C=C(C)C(=O)NC1=O	1939.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',5'-Dideoxythymidine,1TMS,isomer #1	CC1=CN(C2CCC(C)O2)C(=O)N([Si](C)(C)C)C1=O	1992.8	Semi standard non polar	33892256
3',5'-Dideoxythymidine,1TMS,isomer #1	CC1=CN(C2CCC(C)O2)C(=O)N([Si](C)(C)C)C1=O	1987.9	Standard non polar	33892256
3',5'-Dideoxythymidine,1TMS,isomer #1	CC1=CN(C2CCC(C)O2)C(=O)N([Si](C)(C)C)C1=O	2398.4	Standard polar	33892256
3',5'-Dideoxythymidine,1TBDMS,isomer #1	CC1=CN(C2CCC(C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2179.5	Semi standard non polar	33892256
3',5'-Dideoxythymidine,1TBDMS,isomer #1	CC1=CN(C2CCC(C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2210.1	Standard non polar	33892256
3',5'-Dideoxythymidine,1TBDMS,isomer #1	CC1=CN(C2CCC(C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2485.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Dideoxythymidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9800000000-bdb4f6a4f99bbe60a685	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5'-Dideoxythymidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Dideoxythymidine 10V, Positive-QTOF	splash10-03di-0190000000-5cfd8a784d0d54bf01ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Dideoxythymidine 20V, Positive-QTOF	splash10-03fr-9660000000-7b1def737a665f35d944	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Dideoxythymidine 40V, Positive-QTOF	splash10-0a4l-9400000000-8edd458d53c524931ddb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Dideoxythymidine 10V, Negative-QTOF	splash10-0a4r-0970000000-819d298af070754e7420	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Dideoxythymidine 20V, Negative-QTOF	splash10-001l-9510000000-3ac2c9f8a8f7037631f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5'-Dideoxythymidine 40V, Negative-QTOF	splash10-0006-9100000000-ab8cd9d0bd8819936c55	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

147709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168859

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',5'-Dideoxythymidine (HMDB0246113)

MOL for HMDB0246113 (3',5'-Dideoxythymidine)

3D MOL for HMDB0246113 (3',5'-Dideoxythymidine)

3D SDF for HMDB0246113 (3',5'-Dideoxythymidine)

3D-SDF for HMDB0246113 (3',5'-Dideoxythymidine)

PDB for HMDB0246113 (3',5'-Dideoxythymidine)

3D PDB for HMDB0246113 (3',5'-Dideoxythymidine)

SMILES for HMDB0246113 (3',5'-Dideoxythymidine)

INCHI for HMDB0246113 (3',5'-Dideoxythymidine)

Structure for HMDB0246113 (3',5'-Dideoxythymidine)

3D Structure for HMDB0246113 (3',5'-Dideoxythymidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra