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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (26) Show 26 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:46:10 UTC

HMDB ID

HMDB0001274

Secondary Accession Numbers

HMDB01274

Metabolite Identification

Common Name

dTDP

Description

dTDP, also known as deoxy-TDP, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside diphosphates. These are pyrimidine nucleotides with a diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. dTDP is an extremely weak basic (essentially neutral) compound (based on its pKa). dTDP exists in all living species, ranging from bacteria to humans. Outside of the human body, dTDP has been detected, but not quantified in, several different foods, such as brussel sprouts, wheats, herbs and spices, papaya, and red raspberries. This could make dTDP a potential biomarker for the consumption of these foods. A thymidine phosphate having a diphosphate group at the 5'-position.

Structure

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

HMDB0001274
     RDKit          3D
dTDP
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.4771   -0.2621    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.4134    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -0.2357    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.3636    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.3923    0.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4853   -1.4602   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -1.4598   -0.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5424   -2.7328   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.6477    0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9025   -0.0655   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -1.1413   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.6654   -0.3854 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.6806   -0.5610   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -1.8284    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.7980    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    1.5736   -0.2620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4887    2.6401   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    2.3251    1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    0.5059   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    0.3593    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.6356   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    2.2330   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    2.3337   -0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    1.7286   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565    2.3176   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850    0.3202    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -1.2529    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186   -0.4056    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -1.2708    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.8439    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -1.2161   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -2.4230   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.9457   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -2.7365   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.2298    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    0.5950   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    0.5268    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -2.7148    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    2.9331    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -0.4344   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    3.3233   -0.6070 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  9 20  1  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 20  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
M  END


  Mrv1652309042000202D          

 25 26  0  0  1  0            999 V2000
    1.2169    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0040    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1478   -0.8044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4133   -0.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -0.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -0.3128    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -0.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -0.3093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    0.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001274

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
UJLXYODCHAELLY-XLPZGREQSA-N

> <FORMULA>
C10H16N2O11P2

> <MOLECULAR_WEIGHT>
402.1884

> <EXACT_MASS>
402.022932388

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12109849726626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.6644180996666658

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.210405220777684

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717480097137095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403442590936775

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999997

> <JCHEM_REFRACTIVITY>
77.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dTDP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001274
     RDKit          3D
dTDP
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.4771   -0.2621    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.4134    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -0.2357    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.3636    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.3923    0.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4853   -1.4602   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -1.4598   -0.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5424   -2.7328   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.6477    0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9025   -0.0655   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -1.1413   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.6654   -0.3854 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.6806   -0.5610   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -1.8284    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.7980    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    1.5736   -0.2620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4887    2.6401   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    2.3251    1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    0.5059   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    0.3593    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.6356   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    2.2330   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    2.3337   -0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    1.7286   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565    2.3176   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850    0.3202    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -1.2529    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186   -0.4056    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -1.2708    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.8439    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -1.2161   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -2.4230   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.9457   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -2.7365   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.2298    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    0.5950   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    0.5268    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -2.7148    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    2.9331    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -0.4344   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    3.3233   -0.6070 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  9 20  1  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 20  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       2.272   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.741   0.488   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       1.072   0.886   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.816  -1.502   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.896  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.062   1.989   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186  -0.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.276  -1.502   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.371  -0.058   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       4.594  -2.047   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.518   2.483   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.649   0.443   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.635  -2.740   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.686   1.457   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.820   3.991   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.791  -0.584   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.149   1.931   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.325  -0.584   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -5.865  -0.584   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.338  -2.124   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.338   0.950   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -7.398  -0.577   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -7.405  -2.117   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.932  -0.577   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.405   0.956   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12    8                                                  
CONECT    8    4   13    7                                                  
CONECT    9    5   14                                                       
CONECT   10    5                                                            
CONECT   11    6   15   14                                                  
CONECT   12    7   16                                                       
CONECT   13    8                                                            
CONECT   14    9   17   11                                                  
CONECT   15   11                                                            
CONECT   16   12   18                                                       
CONECT   17   14                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   22                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0001274
HETATM    1  C1  UNL     1      -6.477  -0.262   0.739  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.183   0.413   0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.968  -0.236   0.557  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.796   0.364   0.280  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.592  -0.392   0.445  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.485  -1.460  -0.625  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.020  -1.460  -0.897  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.542  -2.733  -0.897  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.534  -0.648   0.251  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.902  -0.065  -0.009  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.790  -1.141  -0.097  1.00  0.00           O  
HETATM   12  P1  UNL     1       4.368  -0.665  -0.385  1.00  0.00           P  
HETATM   13  O3  UNL     1       4.681  -0.561  -1.864  1.00  0.00           O  
HETATM   14  O4  UNL     1       5.407  -1.828   0.296  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.660   0.798   0.408  1.00  0.00           O  
HETATM   16  P2  UNL     1       6.023   1.574  -0.262  1.00  0.00           P  
HETATM   17  O6  UNL     1       5.489   2.640  -1.220  1.00  0.00           O  
HETATM   18  O7  UNL     1       6.831   2.325   1.026  1.00  0.00           O  
HETATM   19  O8  UNL     1       7.022   0.506  -1.069  1.00  0.00           O  
HETATM   20  O9  UNL     1      -0.439   0.359   0.356  1.00  0.00           O  
HETATM   21  C9  UNL     1      -2.839   1.636  -0.134  1.00  0.00           C  
HETATM   22  O10 UNL     1      -1.746   2.233  -0.406  1.00  0.00           O  
HETATM   23  N2  UNL     1      -3.976   2.334  -0.285  1.00  0.00           N  
HETATM   24  C10 UNL     1      -5.134   1.729  -0.006  1.00  0.00           C  
HETATM   25  O11 UNL     1      -6.256   2.318  -0.122  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.285   0.320   0.296  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.435  -1.253   0.201  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.619  -0.406   1.831  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.986  -1.271   0.898  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.603  -0.844   1.469  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.066  -1.216  -1.534  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.812  -2.423  -0.186  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.147  -0.946  -1.871  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.284  -2.736  -1.580  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.482  -1.230   1.173  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.921   0.595  -0.874  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.221   0.527   0.870  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.949  -2.715   0.308  1.00  0.00           H  
HETATM   39  H14 UNL     1       7.532   2.933   0.669  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.906  -0.434  -0.833  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.013   3.323  -0.607  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   24
CONECT    3    4   29
CONECT    4    5   21
CONECT    5    6   20   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   20   35
CONECT   10   11   36   37
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   38
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   39
CONECT   19   40
CONECT   21   22   22   23
CONECT   23   24   41
CONECT   24   25   25
END

HMDB0001274
     RDKit          3D
dTDP
 41 42  0  0  0  0  0  0  0  0999 V2000
   -6.4771   -0.2621    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    0.4134    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -0.2357    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.3636    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.3923    0.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4853   -1.4602   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -1.4598   -0.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5424   -2.7328   -0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.6477    0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9025   -0.0655   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -1.1413   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.6654   -0.3854 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.6806   -0.5610   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -1.8284    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.7980    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    1.5736   -0.2620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4887    2.6401   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    2.3251    1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    0.5059   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    0.3593    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392    1.6356   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    2.2330   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    2.3337   -0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    1.7286   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565    2.3176   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850    0.3202    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -1.2529    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186   -0.4056    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860   -1.2708    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.8439    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -1.2161   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -2.4230   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.9457   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -2.7365   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.2298    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    0.5950   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    0.5268    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -2.7148    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    2.9331    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -0.4344   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    3.3233   -0.6070 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
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  9 20  1  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 20  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 14 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Deoxyribosylthymine 5'-(trihydrogen diphosphate)	ChEBI
Deoxy-TDP	ChEBI
Deoxythymidine 5'-diphosphate	ChEBI
Thymidine 5'-diphosphate	ChEBI
Thymidine 5'-pyrophosphate	ChEBI
THYMIDINE-5'- diphosphATE	ChEBI
2'-Deoxyribosylthymine 5'-(trihydrogen diphosphoric acid)	Generator
Deoxythymidine 5'-diphosphoric acid	Generator
Thymidine 5'-diphosphoric acid	Generator
Thymidine 5'-pyrophosphoric acid	Generator
THYMIDINE-5'- diphosphoric acid	Generator
TDP	HMDB

Chemical Formula

C₁₀H₁₆N₂O₁₁P₂

Average Molecular Weight

402.1884

Monoisotopic Molecular Weight

402.022932388

IUPAC Name

{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

Traditional Name

dTDP

CAS Registry Number

491-97-4

SMILES

CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

UJLXYODCHAELLY-XLPZGREQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside diphosphates. These are pyrimidine nucleotides with a diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside diphosphate
Organic pyrophosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Urea
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:18075 )
thymidine phosphate (CHEBI:18075 )
Deoxyribonucleotides (C00363 )

Ontology

Not Available

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	172.111	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000120

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.94 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.16 m³·mol⁻¹	ChemAxon
Polarizability	32.12 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]+	185.819	31661259
DarkChem	[M-H]-	181.416	31661259
AllCCS	[M+H]+	183.061	32859911
AllCCS	[M-H]-	176.851	32859911
DeepCCS	[M+H]+	172.952	30932474
DeepCCS	[M-H]-	170.594	30932474
DeepCCS	[M-2H]-	203.956	30932474
DeepCCS	[M+Na]+	179.221	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	176.9	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dTDP	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O	4242.4	Standard polar	33892256
dTDP	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O	2385.6	Standard non polar	33892256
dTDP	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O	3473.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dTDP,1TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3110.3	Semi standard non polar	33892256
dTDP,1TMS,isomer #2	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3185.6	Semi standard non polar	33892256
dTDP,1TMS,isomer #3	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3162.3	Semi standard non polar	33892256
dTDP,1TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3168.9	Semi standard non polar	33892256
dTDP,2TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3107.6	Semi standard non polar	33892256
dTDP,2TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3231.7	Standard non polar	33892256
dTDP,2TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	4680.3	Standard polar	33892256
dTDP,2TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3114.2	Semi standard non polar	33892256
dTDP,2TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3228.8	Standard non polar	33892256
dTDP,2TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4746.7	Standard polar	33892256
dTDP,2TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3105.8	Semi standard non polar	33892256
dTDP,2TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3227.8	Standard non polar	33892256
dTDP,2TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	5090.9	Standard polar	33892256
dTDP,2TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3167.9	Semi standard non polar	33892256
dTDP,2TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3294.8	Standard non polar	33892256
dTDP,2TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4430.6	Standard polar	33892256
dTDP,2TMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3148.9	Semi standard non polar	33892256
dTDP,2TMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3285.6	Standard non polar	33892256
dTDP,2TMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	4752.5	Standard polar	33892256
dTDP,2TMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3173.2	Semi standard non polar	33892256
dTDP,2TMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3285.1	Standard non polar	33892256
dTDP,2TMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4456.8	Standard polar	33892256
dTDP,2TMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3156.6	Semi standard non polar	33892256
dTDP,2TMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3281.8	Standard non polar	33892256
dTDP,2TMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4813.9	Standard polar	33892256
dTDP,3TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3134.7	Semi standard non polar	33892256
dTDP,3TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3277.7	Standard non polar	33892256
dTDP,3TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4219.3	Standard polar	33892256
dTDP,3TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3086.1	Semi standard non polar	33892256
dTDP,3TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3283.3	Standard non polar	33892256
dTDP,3TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	4459.5	Standard polar	33892256
dTDP,3TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3137.0	Semi standard non polar	33892256
dTDP,3TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3270.1	Standard non polar	33892256
dTDP,3TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4224.3	Standard polar	33892256
dTDP,3TMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3106.8	Semi standard non polar	33892256
dTDP,3TMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3276.1	Standard non polar	33892256
dTDP,3TMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4535.7	Standard polar	33892256
dTDP,3TMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3200.0	Semi standard non polar	33892256
dTDP,3TMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3319.4	Standard non polar	33892256
dTDP,3TMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3965.9	Standard polar	33892256
dTDP,3TMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3142.4	Semi standard non polar	33892256
dTDP,3TMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3331.0	Standard non polar	33892256
dTDP,3TMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4264.0	Standard polar	33892256
dTDP,3TMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3143.0	Semi standard non polar	33892256
dTDP,3TMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3326.0	Standard non polar	33892256
dTDP,3TMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4269.0	Standard polar	33892256
dTDP,4TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3162.1	Semi standard non polar	33892256
dTDP,4TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3290.8	Standard non polar	33892256
dTDP,4TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3788.8	Standard polar	33892256
dTDP,4TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3144.3	Semi standard non polar	33892256
dTDP,4TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3293.6	Standard non polar	33892256
dTDP,4TMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4049.0	Standard polar	33892256
dTDP,4TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3146.5	Semi standard non polar	33892256
dTDP,4TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3291.1	Standard non polar	33892256
dTDP,4TMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4036.4	Standard polar	33892256
dTDP,4TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3181.6	Semi standard non polar	33892256
dTDP,4TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3334.4	Standard non polar	33892256
dTDP,4TMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3813.3	Standard polar	33892256
dTDP,5TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3199.2	Semi standard non polar	33892256
dTDP,5TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3277.1	Standard non polar	33892256
dTDP,5TMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3635.5	Standard polar	33892256
dTDP,1TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3366.0	Semi standard non polar	33892256
dTDP,1TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3431.5	Semi standard non polar	33892256
dTDP,1TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3419.0	Semi standard non polar	33892256
dTDP,1TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3387.3	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3586.3	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3662.8	Standard non polar	33892256
dTDP,2TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	4779.0	Standard polar	33892256
dTDP,2TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3591.8	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3663.0	Standard non polar	33892256
dTDP,2TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4838.3	Standard polar	33892256
dTDP,2TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3564.4	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3645.3	Standard non polar	33892256
dTDP,2TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	5015.0	Standard polar	33892256
dTDP,2TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3621.5	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3677.3	Standard non polar	33892256
dTDP,2TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4593.1	Standard polar	33892256
dTDP,2TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3606.8	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3681.4	Standard non polar	33892256
dTDP,2TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4798.3	Standard polar	33892256
dTDP,2TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3621.9	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3659.2	Standard non polar	33892256
dTDP,2TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4617.8	Standard polar	33892256
dTDP,2TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3606.5	Semi standard non polar	33892256
dTDP,2TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3677.5	Standard non polar	33892256
dTDP,2TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4852.3	Standard polar	33892256
dTDP,3TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3810.0	Semi standard non polar	33892256
dTDP,3TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3856.2	Standard non polar	33892256
dTDP,3TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4391.8	Standard polar	33892256
dTDP,3TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3760.7	Semi standard non polar	33892256
dTDP,3TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3839.0	Standard non polar	33892256
dTDP,3TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4566.8	Standard polar	33892256
dTDP,3TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3809.0	Semi standard non polar	33892256
dTDP,3TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3829.8	Standard non polar	33892256
dTDP,3TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4405.0	Standard polar	33892256
dTDP,3TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3766.6	Semi standard non polar	33892256
dTDP,3TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3840.0	Standard non polar	33892256
dTDP,3TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4633.6	Standard polar	33892256
dTDP,3TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3833.4	Semi standard non polar	33892256
dTDP,3TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3855.7	Standard non polar	33892256
dTDP,3TBDMS,isomer #5	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4166.2	Standard polar	33892256
dTDP,3TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3795.7	Semi standard non polar	33892256
dTDP,3TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3867.6	Standard non polar	33892256
dTDP,3TBDMS,isomer #6	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4393.0	Standard polar	33892256
dTDP,3TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3793.7	Semi standard non polar	33892256
dTDP,3TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3843.0	Standard non polar	33892256
dTDP,3TBDMS,isomer #7	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4404.3	Standard polar	33892256
dTDP,4TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3997.5	Semi standard non polar	33892256
dTDP,4TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3925.7	Standard non polar	33892256
dTDP,4TBDMS,isomer #1	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4040.9	Standard polar	33892256
dTDP,4TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3970.3	Semi standard non polar	33892256
dTDP,4TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3954.0	Standard non polar	33892256
dTDP,4TBDMS,isomer #2	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4213.5	Standard polar	33892256
dTDP,4TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3972.1	Semi standard non polar	33892256
dTDP,4TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3932.3	Standard non polar	33892256
dTDP,4TBDMS,isomer #3	CC1=CN([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4218.8	Standard polar	33892256
dTDP,4TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3989.9	Semi standard non polar	33892256
dTDP,4TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3950.6	Standard non polar	33892256
dTDP,4TBDMS,isomer #4	CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4027.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-6922000000-78987adf8e4b2b4baa77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP GC-MS (1 TMS) - 70eV, Positive	splash10-00dm-9341200000-af3e3a557688731137d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dTDP 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - dTDP LC-ESI-QTOF , negative-QTOF	splash10-0kdi-9720700000-003f87d03143415a6bf9	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 10V, Positive-QTOF	splash10-004i-0900000000-f02dc55e07c9935275d9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 20V, Positive-QTOF	splash10-004i-4901000000-bc16523808594ec9a806	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 40V, Positive-QTOF	splash10-004i-5900000000-2199218952cf36a3e3a2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 10V, Negative-QTOF	splash10-0udi-2607900000-696f76b41235895dc296	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 20V, Negative-QTOF	splash10-004i-9801000000-9bc55b2280dfcf3aed1d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 40V, Negative-QTOF	splash10-004i-9100000000-d33e29452de0777eaa0d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 10V, Negative-QTOF	splash10-0udi-1100900000-bedafc8a6d3579ef1476	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 20V, Negative-QTOF	splash10-004i-9102100000-8cad78608dae5988a8c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 40V, Negative-QTOF	splash10-004i-9000000000-0ff3218786dbaaac7dea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 10V, Positive-QTOF	splash10-004i-0920500000-ccf96f505a327015ed67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 20V, Positive-QTOF	splash10-004i-2910000000-857f636dcd89f8378f36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dTDP 40V, Positive-QTOF	splash10-004i-2910000000-b95a62414e3f309b00bb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pyrimidine metabolism	Not Available
Beta Ureidopropionase Deficiency		Not Available
UMP Synthase Deficiency (Orotic Aciduria)		Not Available
Dihydropyrimidinase Deficiency		Not Available
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03103

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Thymidine_diphosphate

METLIN ID

6129

PubChem Compound

164628

PDB ID

Not Available

ChEBI ID

18075

Food Biomarker Ontology

Not Available

VMH ID

DTDP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Rupprath, Carsten; Kopp, Maren; Hirtz, Dennis; Mueller, Rolf; Elling, Lothar. An enzyme module system for in situ regeneration of deoxythymidine 5'-diphosphate (dTDP)-activated deoxy sugars. Advanced Synthesis & Catalysis (2007), 349(8+9), 1489-1496.

Material Safety Data Sheet (MSDS)

Not Available

General References

Bialkowski K, Kasprzak KS: Inhibition of 8-oxo-2'-deoxyguanosine 5'-triphosphate pyrophosphohydrolase (8-oxo-dGTPase) activity of the antimutagenic human MTH1 protein by nucleoside 5'-diphosphates. Free Radic Biol Med. 2003 Sep 15;35(6):595-602. [PubMed:12957652 ]
Dahlmann N: Human serum thymidine triphosphate nucleotidohydrolase: purification and properties of a new enzyme. Biochemistry. 1982 Dec 21;21(26):6634-9. [PubMed:6297538 ]
Xu Y, Singh KV, Qin X, Murray BE, Weinstock GM: Analysis of a gene cluster of Enterococcus faecalis involved in polysaccharide biosynthesis. Infect Immun. 2000 Feb;68(2):815-23. [PubMed:10639451 ]
Vallon O: New sequence motifs in flavoproteins: evidence for common ancestry and tools to predict structure. Proteins. 2000 Jan 1;38(1):95-114. [PubMed:10651042 ]
Sheu SJ, Wu SN: Mechanism of inhibitory actions of oxidizing agents on calcium-activated potassium current in cultured pigment epithelial cells of the human retina. Invest Ophthalmol Vis Sci. 2003 Mar;44(3):1237-44. [PubMed:12601054 ]
Costantini P, Belzacq AS, Vieira HL, Larochette N, de Pablo MA, Zamzami N, Susin SA, Brenner C, Kroemer G: Oxidation of a critical thiol residue of the adenine nucleotide translocator enforces Bcl-2-independent permeability transition pore opening and apoptosis. Oncogene. 2000 Jan 13;19(2):307-14. [PubMed:10645010 ]
Ramaswamy SV, Amin AG, Goksel S, Stager CE, Dou SJ, El Sahly H, Moghazeh SL, Kreiswirth BN, Musser JM: Molecular genetic analysis of nucleotide polymorphisms associated with ethambutol resistance in human isolates of Mycobacterium tuberculosis. Antimicrob Agents Chemother. 2000 Feb;44(2):326-36. [PubMed:10639358 ]
Tomioka H: [Prospects for development of new antituberculous drugs]. Kekkaku. 2002 Aug;77(8):573-84. [PubMed:12235850 ]
Kuo SY, Jiann BP, Lu YC, Chang HT, Chen WC, Huang JK, Jan CR: Thiol oxidation by 2,2'-dithiodipyridine induced calcium mobilization in MG63 human osteosarcoma cells. Life Sci. 2003 Feb 28;72(15):1733-43. [PubMed:12559394 ]
Riener CK, Kada G, Gruber HJ: Quick measurement of protein sulfhydryls with Ellman's reagent and with 4,4'-dithiodipyridine. Anal Bioanal Chem. 2002 Jul;373(4-5):266-76. Epub 2002 Jun 6. [PubMed:12110978 ]
Ahmed IH, Manning G, Wassenaar TM, Cawthraw S, Newell DG: Identification of genetic differences between two Campylobacter jejuni strains with different colonization potentials. Microbiology. 2002 Apr;148(Pt 4):1203-12. [PubMed:11932464 ]
Kuo SY, Ho CM, Chen WC, Jan CR: Sulfhydryl modification by 4,4'-dithiodipyridine induces calcium mobilization in human osteoblast-like cells. Arch Toxicol. 2003 Nov;77(11):630-7. Epub 2003 Aug 20. [PubMed:12928766 ]

Only showing the first 10 proteins. There are 26 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Thymidylate kinase

General function:: Involved in thymidylate kinase activity
Specific function:: Catalyzes the conversion of dTMP to dTDP.
Gene Name:: DTYMK
Uniprot ID:: P23919
Molecular weight:: 23819.105

Reactions

Adenosine triphosphate + 5-Thymidylic acid → ADP + dTDP	details

Enzyme Details

2. Ectonucleoside triphosphate diphosphohydrolase 1

General function:: Involved in hydrolase activity
Specific function:: In the nervous system, could hydrolyze ATP and other nucleotides to regulate purinergic neurotransmission. Could also be implicated in the prevention of platelet aggregation by hydrolyzing platelet-activating ADP to AMP. Hydrolyzes ATP and ADP equally well.
Gene Name:: ENTPD1
Uniprot ID:: P49961
Molecular weight:: 58706.0

Reactions

dTDP + Water → 5-Thymidylic acid + Phosphate	details
Thymidine 5'-triphosphate + Water → dTDP + Phosphate	details

Enzyme Details

3. Soluble calcium-activated nucleotidase 1

General function:: Involved in calcium ion binding
Specific function:: Calcium-dependent nucleotidase with a preference for UDP. The order of activity with different substrates is UDP > GDP > UTP > GTP. Has very low activity towards ADP and even lower activity towards ATP. Does not hydrolyze AMP and GMP. Involved in proteoglycan synthesis.
Gene Name:: CANT1
Uniprot ID:: Q8WVQ1
Molecular weight:: 44839.24

Enzyme Details

4. Ectonucleoside triphosphate diphosphohydrolase 3

General function:: Involved in hydrolase activity
Specific function:: Has a threefold preference for the hydrolysis of ATP over ADP.
Gene Name:: ENTPD3
Uniprot ID:: O75355
Molecular weight:: 59104.76

Reactions

dTDP + Water → 5-Thymidylic acid + Phosphate	details
Thymidine 5'-triphosphate + Water → dTDP + Phosphate	details

Enzyme Details

5. Uridine-cytidine kinase 1

General function:: Involved in ATP binding
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:: UCK1
Uniprot ID:: Q9HA47
Molecular weight:: 22760.43

Reactions

Thymidine 5'-triphosphate + Cytidine → dTDP + Cytidine monophosphate	details
Thymidine 5'-triphosphate + Uridine → dTDP + Uridine 5'-monophosphate	details

Enzyme Details

6. Nucleoside diphosphate kinase, mitochondrial

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:: NME4
Uniprot ID:: O00746
Molecular weight:: 20658.45

Reactions

Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphate	details

Enzyme Details

7. Nucleoside diphosphate kinase A

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:: NME1
Uniprot ID:: P15531
Molecular weight:: 17148.635

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Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphate	details

Enzyme Details

8. Nucleoside diphosphate kinase 7

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:: NME7
Uniprot ID:: Q9Y5B8
Molecular weight:: 42491.365

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Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphate	details

Enzyme Details

9. Nucleoside diphosphate kinase B

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:: NME2
Uniprot ID:: P22392
Molecular weight:: 30136.92

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Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphate	details

Enzyme Details

10. Nucleoside diphosphate kinase 3

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:: NME3
Uniprot ID:: Q13232
Molecular weight:: 19014.85

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Adenosine triphosphate + dTDP → ADP + Thymidine 5'-triphosphate	details

Only showing the first 10 proteins. There are 26 proteins in total.

Show all enzymes and transporters

Showing metabocard for dTDP (HMDB0001274)

MOL for HMDB0001274 (dTDP)

3D MOL for HMDB0001274 (dTDP)

3D SDF for HMDB0001274 (dTDP)

3D-SDF for HMDB0001274 (dTDP)

PDB for HMDB0001274 (dTDP)

3D PDB for HMDB0001274 (dTDP)

SMILES for HMDB0001274 (dTDP)

INCHI for HMDB0001274 (dTDP)

Structure for HMDB0001274 (dTDP)

3D Structure for HMDB0001274 (dTDP)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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