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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:58:38 UTC

Update Date

2021-09-14 15:44:46 UTC

HMDB ID

HMDB0060774

Secondary Accession Numbers

HMDB60774

Metabolite Identification

Common Name

5-Carboxy-2'-deoxyuridine

Description

5-Carboxy-2'-deoxyuridine belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. 5-Carboxy-2'-deoxyuridine is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Carboxy-2'-deoxyuridine is a metabolite of trifluridine. Trifluridine (also called trifluorothymidine or TFT) is an anti-herpesvirus antiviral drug, used primarily on the eye. The brand is now owned by Monarch Pharmaceuticals, which is wholly owned by King Pharmaceuticals. It was sold under the trade name, Viroptic, by Glaxo Wellcome, now merged into GlaxoSmithKline.

Structure

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

HMDB0060774
     RDKit          3D
5-Carboxy-2'-deoxyuridine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.4851    0.6765    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.9879    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    2.1068    1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.1774   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.4841    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.2667   -0.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.0993    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1934   -0.9384    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.2484    0.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5706   -1.0478    1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.0624   -0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3940    1.3481   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.0765   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    0.1702   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.3414   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -2.0462   -1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.6851   -1.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.9449   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -1.2934   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    3.0278    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.3649    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.0532    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.0073    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -1.8811    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    0.6939    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.0115    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.7916   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    2.1217   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    1.7016   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    0.1405   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -1.7890   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18  4  1  0
 14  7  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 11 27  1  6
 12 28  1  0
 12 29  1  0
 13 30  1  0
 19 31  1  0
M  END


  Mrv0541 07041311582D          

 19 20  0  0  0  0            999 V2000
   -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  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  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
   -0.6110   -1.8216    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
    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
   -1.3222    3.1152    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
   -0.1261   -2.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.9078    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
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
  7 12  1  1  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
  5 14  1  1  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060774

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](C[C@@H]1O)N1C=C(C(O)=O)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7-/m0/s1

> <INCHI_KEY>
GAGYTXTVUMXAOC-XVMARJQXSA-N

> <FORMULA>
C10H12N2O7

> <MOLECULAR_WEIGHT>
272.2115

> <EXACT_MASS>
272.064450748

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.10533328195413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.5598601860000003

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.901298412736677

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.940266748203441

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780838206469076

> <JCHEM_POLAR_SURFACE_AREA>
139.89000000000001

> <JCHEM_REFRACTIVITY>
57.4509

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060774
     RDKit          3D
5-Carboxy-2'-deoxyuridine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.4851    0.6765    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.9879    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    2.1068    1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.1774   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.4841    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.2667   -0.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.0993    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1934   -0.9384    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.2484    0.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5706   -1.0478    1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.0624   -0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3940    1.3481   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.0765   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    0.1702   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.3414   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -2.0462   -1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.6851   -1.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.9449   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -1.2934   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    3.0278    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.3649    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.0532    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.0073    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -1.8811    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    0.6939    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.0115    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.7916   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    2.1217   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    1.7016   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    0.1405   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -1.7890   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18  4  1  0
 14  7  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 11 27  1  6
 12 28  1  0
 12 29  1  0
 13 30  1  0
 19 31  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      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.017  -1.833   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.141  -3.400   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       1.644  -0.426   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.793   0.659   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -5.499   5.352   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.468   5.815   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      -0.235  -4.646   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.672  -3.561   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.365   2.227   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    4   12                                                       
CONECT    3    6   13                                                       
CONECT    4    2    8    9                                                  
CONECT    5    1    6   14                                                  
CONECT    6    3    5   19                                                  
CONECT    7    1   12   19                                                  
CONECT    8    4   11   15                                                  
CONECT    9    4   16   17                                                  
CONECT   10   11   12   18                                                  
CONECT   11    8   10                                                       
CONECT   12    2    7   10                                                  
CONECT   13    3                                                            
CONECT   14    5                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0060774
HETATM    1  O1  UNL     1       5.485   0.676   0.146  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.296   0.988   0.402  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.056   2.107   1.158  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.204   0.177  -0.093  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.879   0.484   0.166  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.861  -0.267  -0.292  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.468   0.099   0.006  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.193  -0.938   0.876  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.544  -0.248   0.862  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.571  -1.048   1.289  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.614   0.062  -0.629  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.394   1.348  -0.764  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.686   1.077  -0.265  1.00  0.00           O  
HETATM   14  O5  UNL     1      -1.318   0.170  -1.080  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.149  -1.341  -1.021  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.216  -2.046  -1.452  1.00  0.00           O  
HETATM   17  N2  UNL     1       2.439  -1.685  -1.303  1.00  0.00           N  
HETATM   18  C10 UNL     1       3.466  -0.945  -0.852  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.794  -1.293  -1.139  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.881   3.028   0.773  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.670   1.365   0.762  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.557   1.053   0.558  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.756  -1.007   1.874  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.286  -1.881   0.341  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.434   0.694   1.402  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.406  -2.011   1.208  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.147  -0.792  -1.094  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.964   2.122  -0.097  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.407   1.702  -1.793  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.938   0.141  -0.369  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.286  -1.789  -0.408  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5    5   18
CONECT    5    6   21
CONECT    6    7   15
CONECT    7    8   14   22
CONECT    8    9   23   24
CONECT    9   10   11   25
CONECT   10   26
CONECT   11   12   14   27
CONECT   12   13   28   29
CONECT   13   30
CONECT   15   16   16   17
CONECT   17   18   18
CONECT   18   19
CONECT   19   31
END

HMDB0060774
     RDKit          3D
5-Carboxy-2'-deoxyuridine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.4851    0.6765    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.9879    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    2.1068    1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.1774   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.4841    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.2667   -0.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.0993    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1934   -0.9384    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.2484    0.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5706   -1.0478    1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.0624   -0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3940    1.3481   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.0765   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    0.1702   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.3414   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -2.0462   -1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.6851   -1.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.9449   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -1.2934   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    3.0278    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.3649    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.0532    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.0073    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -1.8811    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    0.6939    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.0115    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.7916   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    2.1217   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    1.7016   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    0.1405   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -1.7890   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18  4  1  0
 14  7  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 11 27  1  6
 12 28  1  0
 12 29  1  0
 13 30  1  0
 19 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂N₂O₇

Average Molecular Weight

272.2115

Monoisotopic Molecular Weight

272.064450748

IUPAC Name

4-hydroxy-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid

Traditional Name

4-hydroxy-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](C[C@@H]1O)N1C=C(C(O)=O)C(O)=NC1=O

InChI Identifier

InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7-/m0/s1

InChI Key

GAGYTXTVUMXAOC-XVMARJQXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Hydropyrimidine carboxylic acid derivative
Pyrimidine-5-carboxylic acid
Pyrimidine-5-carboxylic acid or derivatives
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Urea
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	9.54 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.45 m³·mol⁻¹	ChemAxon
Polarizability	24.11 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]+	163.154	31661259
DarkChem	[M-H]-	158.396	31661259
DeepCCS	[M+H]+	160.481	30932474
DeepCCS	[M-H]-	158.123	30932474
DeepCCS	[M-2H]-	191.845	30932474
DeepCCS	[M+Na]+	167.072	30932474
AllCCS	[M+H]+	159.4	32859911
AllCCS	[M+H-H2O]+	155.8	32859911
AllCCS	[M+NH4]+	162.7	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	157.1	32859911
AllCCS	[M+Na-2H]-	156.9	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Carboxy-2'-deoxyuridine	OC[C@H]1O[C@@H](C[C@@H]1O)N1C=C(C(O)=O)C(O)=NC1=O	3702.8	Standard polar	33892256
5-Carboxy-2'-deoxyuridine	OC[C@H]1O[C@@H](C[C@@H]1O)N1C=C(C(O)=O)C(O)=NC1=O	2345.2	Standard non polar	33892256
5-Carboxy-2'-deoxyuridine	OC[C@H]1O[C@@H](C[C@@H]1O)N1C=C(C(O)=O)C(O)=NC1=O	2718.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Carboxy-2'-deoxyuridine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O)=NC2=O)C[C@@H]1O	2548.1	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@@H](N2C=C(C(=O)O)C(O)=NC2=O)O[C@@H]1CO	2583.8	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O	2545.8	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,1TMS,isomer #4	C[Si](C)(C)OC1=NC(=O)N([C@@H]2C[C@H](O)[C@@H](CO)O2)C=C1C(=O)O	2542.0	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C)C(O)=NC2=O)C[C@@H]1O	2512.3	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O[Si](C)(C)C)=NC2=O)C[C@@H]1O	2509.3	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O)=NC2=O)C[C@@H]1O[Si](C)(C)C	2508.5	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C(=O)N=C1O	2531.6	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TMS,isomer #5	C[Si](C)(C)OC1=NC(=O)N([C@@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C=C1C(=O)O	2512.2	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O[Si](C)(C)C	2507.4	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=NC2=O)C[C@@H]1O	2511.9	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C)C(O)=NC2=O)C[C@@H]1O[Si](C)(C)C	2487.5	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O[Si](C)(C)C)=NC2=O)C[C@@H]1O[Si](C)(C)C	2486.8	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O[Si](C)(C)C)[C@@H](CO)O2)C(=O)N=C1O[Si](C)(C)C	2531.8	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=NC2=O)C[C@@H]1O[Si](C)(C)C	2526.0	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O)=NC2=O)C[C@@H]1O	2812.9	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](N2C=C(C(=O)O)C(O)=NC2=O)O[C@@H]1CO	2822.6	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O	2782.4	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(=O)N([C@@H]2C[C@H](O)[C@@H](CO)O2)C=C1C(=O)O	2761.9	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NC2=O)C[C@@H]1O	2966.7	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	2966.6	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O)=NC2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3011.6	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C(=O)N=C1O	3003.4	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(=O)N([C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C=C1C(=O)O	2989.3	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	2942.2	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O	3146.7	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NC2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3197.1	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3190.6	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CN([C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3184.9	Semi standard non polar	33892256
5-Carboxy-2'-deoxyuridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](N2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=NC2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3368.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Carboxy-2'-deoxyuridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9150000000-2946360e0e25245c068c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Carboxy-2'-deoxyuridine GC-MS (4 TMS) - 70eV, Positive	splash10-0fdk-7630970000-117d98baf16585de770b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Carboxy-2'-deoxyuridine 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 - 5-Carboxy-2'-deoxyuridine 10V, Positive-QTOF	splash10-0a4i-0900000000-8dcdbe4fcfcf7a6956cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 20V, Positive-QTOF	splash10-08g0-0930000000-9ee8a94b476d98a3a8c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 40V, Positive-QTOF	splash10-0a4i-3900000000-9ecf758850c12eb66ff8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 10V, Negative-QTOF	splash10-00bi-0490000000-64cf18129521933ef7ba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 20V, Negative-QTOF	splash10-053i-1930000000-c909ceba26c11bd00a6f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 40V, Negative-QTOF	splash10-03di-3900000000-931397545a462bf56806	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 10V, Positive-QTOF	splash10-0ab9-0940000000-cdfc60660b28e1eeee7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 20V, Positive-QTOF	splash10-000i-0900000000-9593d082c851d2af5c1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 40V, Positive-QTOF	splash10-06s9-1900000000-3c073d3e3469f89a92f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 10V, Negative-QTOF	splash10-00di-0490000000-c1e941310a4160ade1f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 20V, Negative-QTOF	splash10-08g0-1910000000-0de3c739cc69cb102f02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Carboxy-2'-deoxyuridine 40V, Negative-QTOF	splash10-000f-6900000000-eaec1bdad7fc9f8adb6b	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

189023

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 5-Carboxy-2'-deoxyuridine (HMDB0060774)

MOL for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

3D MOL for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

3D SDF for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

3D-SDF for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

PDB for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

3D PDB for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

SMILES for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

INCHI for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

Structure for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

3D Structure for HMDB0060774 (5-Carboxy-2'-deoxyuridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra