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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:57:04 UTC

Update Date

2021-09-14 15:46:01 UTC

HMDB ID

HMDB0060750

Secondary Accession Numbers

HMDB60750

Metabolite Identification

Common Name

3'-Amino-3'-deoxythimidine

Description

3'-Amino-3'-deoxythimidine is a metabolite of zidovudine. Zidovudine or azidothymidine (AZT) (also called ZDV) is a nucleoside analog reverse-transcriptase inhibitor (NRTI), a type of antiretroviral drug used for the successful treatment of HIV/AIDS infectiousness. It is a therapeutic analog of thymidine. AZT is the first U.S. government-approved treatment for HIV therapy, prescribed under the names Retrovir and Retrovis. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246086
     RDKit          3D
3'-Amino-3'-deoxythymidine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.3924   -0.3504    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    0.0336    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.2434    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.0797   -0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.2056    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.2030   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.9183   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.6058    0.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.5765   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0608    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    2.4469    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    0.8855    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.7054   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    1.0557   -2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    0.9962   -1.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.6742   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    0.9720   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.1085    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -1.4448    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.0518    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.7464    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.7064    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.9318   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.2466   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -1.2116   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -2.5135    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -1.0407    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.0458   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.8072    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.6538    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    2.8189    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    0.3960   -2.2334 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 12  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
M  END


  Mrv0541 07041311572D          

 17 18  0  0  0  0            999 V2000
   -0.6110   -1.8216    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
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   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
   -1.9897    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
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    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
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060750

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CC(N)C(CO)O2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)

> <INCHI_KEY>
ADVCGXWUUOVPPB-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O4

> <MOLECULAR_WEIGHT>
241.2438

> <EXACT_MASS>
241.106255983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.548515644297936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-2.1250163356990277

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.623858413247085

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.854578875954582

> <JCHEM_PKA_STRONGEST_BASIC>
8.925883375789878

> <JCHEM_POLAR_SURFACE_AREA>
108.38000000000001

> <JCHEM_REFRACTIVITY>
57.3912

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methylpyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246086
     RDKit          3D
3'-Amino-3'-deoxythymidine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.3924   -0.3504    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    0.0336    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.2434    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.0797   -0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.2056    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.2030   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.9183   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.6058    0.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.5765   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0608    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    2.4469    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    0.8855    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.7054   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    1.0557   -2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    0.9962   -1.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.6742   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    0.9720   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.1085    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -1.4448    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.0518    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.7464    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.7064    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.9318   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.2466   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -1.2116   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -2.5135    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -1.0407    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.0458   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.8072    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.6538    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    2.8189    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    0.3960   -2.2334 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 12  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.141  -3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.017  -1.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.739   0.820   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.644  -0.426   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.793   0.659   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -5.499   5.352   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.923  -3.078   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.365   2.227   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    5   13                                                       
CONECT    4    7   14                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7   11                                                  
CONECT    7    4    6   17                                                  
CONECT    8    2   13   17                                                  
CONECT    9    5   12   15                                                  
CONECT   10   12   13   16                                                  
CONECT   11    6                                                            
CONECT   12    9   10                                                       
CONECT   13    3    8   10                                                  
CONECT   14    4                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246086
HETATM    1  C1  UNL     1       4.392  -0.350   1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.225   0.034   0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.937  -0.243   0.545  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.858   0.080  -0.189  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.492  -0.206   0.208  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.170  -1.203  -0.729  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.633  -0.918  -0.367  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.878  -1.606   0.891  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.560   0.577  -0.140  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.666   1.061   0.766  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.568   2.447   0.852  1.00  0.00           O  
HETATM   12  O2  UNL     1      -1.308   0.885   0.298  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.069   0.705  -1.358  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.128   1.056  -2.128  1.00  0.00           O  
HETATM   15  N3  UNL     1       2.326   0.996  -1.775  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.409   0.674  -1.044  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.699   0.972  -1.471  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.176   0.109   2.021  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.380  -1.445   1.108  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.315   0.052   0.573  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.754  -0.746   1.483  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.479  -0.706   1.207  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.052  -0.932  -1.781  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.904  -2.247  -0.486  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.320  -1.212  -1.156  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.328  -2.513   0.921  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.483  -1.041   1.690  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.763   1.046  -1.147  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.626   0.807   0.247  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.617   0.654   1.780  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.888   2.819   0.240  1.00  0.00           H  
HETATM   32  H15 UNL     1       5.066   0.396  -2.233  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4   21
CONECT    4    5   13
CONECT    5    6   12   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27
CONECT    9   10   12   28
CONECT   10   11   29   30
CONECT   11   31
CONECT   13   14   14   15
CONECT   15   16   16
CONECT   16   17
CONECT   17   32
END

HMDB0246086
     RDKit          3D
3'-Amino-3'-deoxythymidine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.3924   -0.3504    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    0.0336    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.2434    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.0797   -0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.2056    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.2030   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.9183   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.6058    0.8913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.5765   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    1.0608    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    2.4469    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    0.8855    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.7054   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    1.0557   -2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    0.9962   -1.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.6742   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    0.9720   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.1085    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -1.4448    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.0518    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.7464    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.7064    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.9318   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.2466   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -1.2116   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -2.5135    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -1.0407    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.0458   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.8072    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.6538    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    2.8189    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    0.3960   -2.2334 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 12  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Amino-3'-deoxythymidine	HMDB
3'-Aminothymidine	HMDB
3'-Amino-2',3'-dideoxythymidine	HMDB

Chemical Formula

C₁₀H₁₅N₃O₄

Average Molecular Weight

241.2438

Monoisotopic Molecular Weight

241.106255983

IUPAC Name

1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methyl-1,2-dihydropyrimidin-2-one

Traditional Name

1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methylpyrimidin-2-one

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(N)C(CO)O2)C(=O)N=C1O

InChI Identifier

InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)

InChI Key

ADVCGXWUUOVPPB-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
1,3-aminoalcohol
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Lactam
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060750)
Liver (HMDB: HMDB0060750)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060750)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060750)

Cellular substructure

Cytoplasm (HMDB: HMDB0060750)

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
Water Solubility	9.06 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	8.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.39 m³·mol⁻¹	ChemAxon
Polarizability	23.55 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
DarkChem	[M+H]+	156.716	31661259
DarkChem	[M-H]-	152.66	31661259
DeepCCS	[M+H]+	155.304	30932474
DeepCCS	[M-H]-	152.946	30932474
DeepCCS	[M-2H]-	186.653	30932474
DeepCCS	[M+Na]+	161.574	30932474
AllCCS	[M+H]+	155.1	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	158.6	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Amino-3'-deoxythimidine	CC1=CN(C2CC(N)C(CO)O2)C(=O)N=C1O	3323.3	Standard polar	33892256
3'-Amino-3'-deoxythimidine	CC1=CN(C2CC(N)C(CO)O2)C(=O)N=C1O	2252.5	Standard non polar	33892256
3'-Amino-3'-deoxythimidine	CC1=CN(C2CC(N)C(CO)O2)C(=O)N=C1O	2392.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Amino-3'-deoxythimidine,1TMS,isomer #1	CC1=CN(C2CC(N)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2366.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,1TMS,isomer #2	CC1=CN(C2CC(N)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2345.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,1TMS,isomer #3	CC1=CN(C2CC(N[Si](C)(C)C)C(CO)O2)C(=O)N=C1O	2449.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TMS,isomer #1	CC1=CN(C2CC(N)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2332.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TMS,isomer #2	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2395.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TMS,isomer #3	CC1=CN(C2CC(N[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2407.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TMS,isomer #4	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO)O2)C(=O)N=C1O	2531.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2414.2	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2485.9	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2912.6	Standard polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2481.8	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2585.6	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2970.0	Standard polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2477.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2582.3	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	3111.2	Standard polar	33892256
3'-Amino-3'-deoxythimidine,4TMS,isomer #1	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2483.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,4TMS,isomer #1	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2595.5	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,4TMS,isomer #1	CC1=CN(C2CC(N([Si](C)(C)C)[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2801.2	Standard polar	33892256
3'-Amino-3'-deoxythimidine,1TBDMS,isomer #1	CC1=CN(C2CC(N)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	2645.3	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,1TBDMS,isomer #2	CC1=CN(C2CC(N)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	2612.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,1TBDMS,isomer #3	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O	2719.7	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TBDMS,isomer #1	CC1=CN(C2CC(N)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	2830.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TBDMS,isomer #2	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	2907.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TBDMS,isomer #3	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	2877.9	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,2TBDMS,isomer #4	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O	2991.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3092.1	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3137.3	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #1	CC1=CN(C2CC(N[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3142.4	Standard polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3191.6	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3218.0	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #2	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3156.8	Standard polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3157.5	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3220.8	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,3TBDMS,isomer #3	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3234.6	Standard polar	33892256
3'-Amino-3'-deoxythimidine,4TBDMS,isomer #1	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3381.0	Semi standard non polar	33892256
3'-Amino-3'-deoxythimidine,4TBDMS,isomer #1	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3394.3	Standard non polar	33892256
3'-Amino-3'-deoxythimidine,4TBDMS,isomer #1	CC1=CN(C2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3116.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9420000000-66c1fee0259fdcd62a3a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9713000000-d98cc80b6a9354c3b7ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Amino-3'-deoxythimidine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 10V, Positive-QTOF	splash10-004i-0900000000-25088099457540054733	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 20V, Positive-QTOF	splash10-004i-5900000000-9f670c0b868c25c2faa4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 40V, Positive-QTOF	splash10-0532-9300000000-6dee3b36810413f63da1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 10V, Negative-QTOF	splash10-0007-0950000000-e50ee8d0596b56a05825	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 20V, Negative-QTOF	splash10-00tf-5960000000-11140b08c32732069915	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 40V, Negative-QTOF	splash10-0006-9200000000-de7838d1f4dbe038221c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 10V, Positive-QTOF	splash10-004i-1910000000-b8c29a1e70c7fa23dedd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 20V, Positive-QTOF	splash10-056r-5900000000-cbc05e76670524400adc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 40V, Positive-QTOF	splash10-0a6r-8900000000-672b8e806731ce8e8ede	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 10V, Negative-QTOF	splash10-0096-0490000000-bab0df11bd43cf9138ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 20V, Negative-QTOF	splash10-002f-9500000000-d311e372dc0afadece7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Amino-3'-deoxythimidine 40V, Negative-QTOF	splash10-0006-9600000000-5dc2ab70603fcee23119	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

318987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

359310

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

Not Available

Showing metabocard for 3'-Amino-3'-deoxythimidine (HMDB0060750)

MOL for HMDB0060750 (3'-Amino-3'-deoxythimidine)

3D MOL for HMDB0060750 (3'-Amino-3'-deoxythimidine)

3D SDF for HMDB0060750 (3'-Amino-3'-deoxythimidine)

3D-SDF for HMDB0060750 (3'-Amino-3'-deoxythimidine)

PDB for HMDB0060750 (3'-Amino-3'-deoxythimidine)

3D PDB for HMDB0060750 (3'-Amino-3'-deoxythimidine)

SMILES for HMDB0060750 (3'-Amino-3'-deoxythimidine)

INCHI for HMDB0060750 (3'-Amino-3'-deoxythimidine)

Structure for HMDB0060750 (3'-Amino-3'-deoxythimidine)

3D Structure for HMDB0060750 (3'-Amino-3'-deoxythimidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra