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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (43) Show 43 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

HMDB0001342

Secondary Accession Numbers

HMDB01342

Metabolite Identification

Common Name

Thymidine 5'-triphosphate

Description

Deoxythymidine triphosphate (dTTP) is one of the four nucleoside triphosphates that are used in the in vivo synthesis of DNA. Unlike the other deoxyribonucleoside triphosphates, thymidine triphosphate does not always contain the "deoxy" prefix in its name. The corresponding ribonucleoside triphosphate is called uridine triphosphate. Thymidine 5'-triphosphate, also known as TTP or DTHD5'ppp, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Thymidine 5'-triphosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, Thymidine 5'-triphosphate has been detected, but not quantified in several different foods, such as elliott's blueberries, mamey sapotes, sesames, alliums, and sweet oranges.

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222023532D          

 32 33  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  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  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   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
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 12 10  1  0  0  0  0
  6 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END


  Mrv1652306222023532D          

 32 33  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  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  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   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
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 12 10  1  0  0  0  0
  6 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0001342

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N

> <FORMULA>
C10H17N2O14P3

> <MOLECULAR_WEIGHT>
482.1683

> <EXACT_MASS>
481.989262798

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59837789743729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[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})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-2.086216578666666

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5314813591657925

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.24034425909658

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994

> <JCHEM_REFRACTIVITY>
88.03069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dTTP

> <JCHEM_VEBER_RULE>
0

$$$$

https://cactus.nci.nih.gov/chemical/structure/CC1=CN(%5BC@H%5D2C%5BC@H%5D(O)%...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:45})
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.5379    3.6917    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    2.5335    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    1.6164    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    0.5708    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.4243    1.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7748   -0.1183    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.7983    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.7219    0.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5544   -2.8210   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -4.0031    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -1.9512    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8209   -2.1455    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.3300   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -1.6970    0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -1.8746   -0.4691 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0728   -3.4088   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.5034   -1.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -0.9219    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.3231   -0.3383 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.2302   -1.4849   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    0.1966   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.8720    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    2.1061    0.4763 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    3.1699    1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.5639    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    2.7609   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.5643    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621    0.4477   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -0.4895   -1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    1.3471   -1.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    2.3894   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705    3.2035   -1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    4.5303    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4210    3.9902    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339    3.3919    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.7079    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -2.1536    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -1.7411    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -4.4862    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -3.4117   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -2.0011   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7210    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.8724    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    3.9417    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    1.1221    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    1.2434   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  6  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  6  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -1.141  -3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.017  -1.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.739   0.820   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       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      -2.468   5.815   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.923  -3.078   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.365   2.227   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -11.998  10.268   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.057  11.257   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -11.009   8.328   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.488   7.293   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.439   4.363   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.242   8.130   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.255   7.490   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.499   5.352   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.068   9.317   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.428   6.304   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0     -10.533   9.792   0.000  0.00  0.00           P+0
HETATM   28  P   UNK     0      -6.963   5.828   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0      -8.748   7.810   0.000  0.00  0.00           P+0
HETATM   30  H   UNK     0      -3.840   4.974   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.803   2.281   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.397   0.533   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    5   12                                                       
CONECT    4    7   23                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7   13   30                                             
CONECT    7    4    6   24   31                                             
CONECT    8    2   12   24   32                                             
CONECT    9    5   11   14                                                  
CONECT   10   11   12   15                                                  
CONECT   11    9   10                                                       
CONECT   12    3    8   10                                                  
CONECT   13    6                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   27                                                            
CONECT   17   27                                                            
CONECT   18   27                                                            
CONECT   19   28                                                            
CONECT   20   28                                                            
CONECT   21   29                                                            
CONECT   22   29                                                            
CONECT   23    4   28                                                       
CONECT   24    7    8                                                       
CONECT   25   27   29                                                       
CONECT   26   28   29                                                       
CONECT   27   16   17   18   25                                             
CONECT   28   19   20   23   26                                             
CONECT   29   21   22   25   26                                             
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/CC1=CN(%5BC@H%5D2C%5BC@H%5D(O)%... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      -6.538   3.692   1.127  1.00  0.00           C  
HETATM    2  C   UNL     1      -5.867   2.534   0.434  1.00  0.00           C  
HETATM    3  C   UNL     1      -5.178   1.616   1.147  1.00  0.00           C  
HETATM    4  N   UNL     1      -4.575   0.571   0.502  1.00  0.00           N  
HETATM    5  C   UNL     1      -3.828  -0.424   1.276  1.00  0.00           C  
HETATM    6  H   UNL     1      -3.775  -0.118   2.320  1.00  0.00           H  
HETATM    7  C   UNL     1      -4.517  -1.798   1.166  1.00  0.00           C  
HETATM    8  C   UNL     1      -3.429  -2.722   0.566  1.00  0.00           C  
HETATM    9  H   UNL     1      -3.554  -2.821  -0.512  1.00  0.00           H  
HETATM   10  O   UNL     1      -3.442  -4.003   1.199  1.00  0.00           O  
HETATM   11  C   UNL     1      -2.127  -1.951   0.903  1.00  0.00           C  
HETATM   12  H   UNL     1      -1.821  -2.146   1.931  1.00  0.00           H  
HETATM   13  C   UNL     1      -1.009  -2.330  -0.071  1.00  0.00           C  
HETATM   14  O   UNL     1       0.207  -1.697   0.330  1.00  0.00           O  
HETATM   15  P   UNL     1       1.593  -1.875  -0.469  1.00  0.00           P  
HETATM   16  O   UNL     1       2.073  -3.409  -0.378  1.00  0.00           O  
HETATM   17  O   UNL     1       1.396  -1.503  -1.888  1.00  0.00           O  
HETATM   18  O   UNL     1       2.715  -0.922   0.184  1.00  0.00           O  
HETATM   19  P   UNL     1       4.115  -0.323  -0.338  1.00  0.00           P  
HETATM   20  O   UNL     1       5.230  -1.485  -0.336  1.00  0.00           O  
HETATM   21  O   UNL     1       3.948   0.197  -1.714  1.00  0.00           O  
HETATM   22  O   UNL     1       4.584   0.872   0.633  1.00  0.00           O  
HETATM   23  P   UNL     1       5.606   2.106   0.476  1.00  0.00           P  
HETATM   24  O   UNL     1       5.348   3.170   1.657  1.00  0.00           O  
HETATM   25  O   UNL     1       7.119   1.564   0.563  1.00  0.00           O  
HETATM   26  O   UNL     1       5.391   2.761  -0.834  1.00  0.00           O  
HETATM   27  O   UNL     1      -2.501  -0.564   0.740  1.00  0.00           O  
HETATM   28  C   UNL     1      -4.662   0.448  -0.835  1.00  0.00           C  
HETATM   29  O   UNL     1      -4.119  -0.489  -1.387  1.00  0.00           O  
HETATM   30  N   UNL     1      -5.343   1.347  -1.569  1.00  0.00           N  
HETATM   31  C   UNL     1      -5.955   2.389  -0.972  1.00  0.00           C  
HETATM   32  O   UNL     1      -6.571   3.204  -1.635  1.00  0.00           O  
HETATM   33  H   UNL     1      -5.844   4.530   1.187  1.00  0.00           H  
HETATM   34  H   UNL     1      -7.421   3.990   0.561  1.00  0.00           H  
HETATM   35  H   UNL     1      -6.834   3.392   2.132  1.00  0.00           H  
HETATM   36  H   UNL     1      -5.103   1.708   2.220  1.00  0.00           H  
HETATM   37  H   UNL     1      -4.818  -2.154   2.152  1.00  0.00           H  
HETATM   38  H   UNL     1      -5.378  -1.741   0.501  1.00  0.00           H  
HETATM   39  H   UNL     1      -4.273  -4.486   1.091  1.00  0.00           H  
HETATM   40  H   UNL     1      -0.875  -3.412  -0.067  1.00  0.00           H  
HETATM   41  H   UNL     1      -1.276  -2.001  -1.075  1.00  0.00           H  
HETATM   42  H   UNL     1       2.222  -3.721   0.525  1.00  0.00           H  
HETATM   43  H   UNL     1       5.393  -1.872   0.535  1.00  0.00           H  
HETATM   44  H   UNL     1       5.930   3.942   1.625  1.00  0.00           H  
HETATM   45  H   UNL     1       7.332   1.122   1.397  1.00  0.00           H  
HETATM   46  H   UNL     1      -5.396   1.243  -2.532  1.00  0.00           H  
CONECT    1    2   33   34   35                                       
CONECT    2    1    3    3   31                                       
CONECT    3    2    2    4   36                                       
CONECT    4    3    5   28                                            
CONECT    5    4    6    7   27                                       
CONECT    6    5                                                      
CONECT    7    5    8   37   38                                       
CONECT    8    7    9   10   11                                       
CONECT    9    8                                                      
CONECT   10    8   39                                                 
CONECT   11    8   12   13   27                                       
CONECT   12   11                                                      
CONECT   13   11   14   40   41                                       
CONECT   14   13   15                                                 
CONECT   15   14   16   17   17                                       
CONECT   15   18                                                      
CONECT   16   15   42                                                 
CONECT   17   15   15                                                 
CONECT   18   15   19                                                 
CONECT   19   18   20   21   21                                       
CONECT   19   22                                                      
CONECT   20   19   43                                                 
CONECT   21   19   19                                                 
CONECT   22   19   23                                                 
CONECT   23   22   24   25   26                                       
CONECT   23   26                                                      
CONECT   24   23   44                                                 
CONECT   25   23   45                                                 
CONECT   26   23   23                                                 
CONECT   27   11    5                                                 
CONECT   28    4   29   29   30                                       
CONECT   29   28   28                                                 
CONECT   30   28   31   46                                            
CONECT   31   30    2   32   32                                       
CONECT   32   31   31                                                 
CONECT   33    1                                                      
CONECT   34    1                                                      
CONECT   35    1                                                      
CONECT   36    3                                                      
CONECT   37    7                                                      
CONECT   38    7                                                      
CONECT   39   10                                                      
CONECT   40   13                                                      
CONECT   41   13                                                      
CONECT   42   16                                                      
CONECT   43   20                                                      
CONECT   44   24                                                      
CONECT   45   25                                                      
CONECT   46   30                                                      
MASTER        0    0    0    0    0    0    0    0   46    0   46    0
END

https://cactus.nci.nih.gov/chemical/structure/CC1=CN(%5BC@H%5D2C%5BC@H%5D(O)%...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:45})
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.5379    3.6917    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    2.5335    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    1.6164    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749    0.5708    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.4243    1.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7748   -0.1183    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -1.7983    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.7219    0.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5544   -2.8210   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -4.0031    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -1.9512    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8209   -2.1455    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.3300   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -1.6970    0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -1.8746   -0.4691 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0728   -3.4088   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.5034   -1.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -0.9219    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.3231   -0.3383 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.2302   -1.4849   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    0.1966   -1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.8720    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    2.1061    0.4763 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    3.1699    1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.5639    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    2.7609   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.5643    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621    0.4477   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -0.4895   -1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    1.3471   -1.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    2.3894   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705    3.2035   -1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    4.5303    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4210    3.9902    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339    3.3919    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.7079    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -2.1536    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -1.7411    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -4.4862    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -3.4117   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -2.0011   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7210    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.8724    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    3.9417    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    1.1221    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    1.2434   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  6  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  6  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-Deoxythymidine triphosphate	ChEBI
5'-TTP	ChEBI
Deoxy-TTP	ChEBI
Deoxythymidine 5'-triphosphate	ChEBI
Deoxythymidine triphosphate	ChEBI
DTHD5'ppp	ChEBI
PPPDT	ChEBI
THYMIDINE-5'-triphosphATE	ChEBI
TTP	ChEBI
2'-Deoxythymidine triphosphoric acid	Generator
Deoxythymidine 5'-triphosphoric acid	Generator
Deoxythymidine triphosphoric acid	Generator
THYMIDINE-5'-triphosphoric acid	Generator
Thymidine 5'-triphosphoric acid	Generator
2'-Deoxythymidine 5'-triphosphate	HMDB
5-Methyl-dUTP	HMDB
dTTP	HMDB
Thymidine mono(tetrahydrogen triphosphate)	HMDB
Thymidine triphosphate	HMDB
Thymidine 5'-triphosphate, magnesium salt	HMDB
Thymidine 5'-triphosphate, trisodium salt	HMDB
2'-Deoxythymidine-5'-triphosphate	HMDB
Thymidine 5'-triphosphate, p''-(32)p-labeled	HMDB
2’-Deoxythymidine 5’-triphosphate	HMDB
2’-Deoxythymidine triphosphate	HMDB
5’-TTP	HMDB
Deoxythymidine 5’-triphosphate	HMDB
Thymidine 5'-triphosphate	HMDB
Thymidine 5’-triphosphate	HMDB

Chemical Formula

C₁₀H₁₇N₂O₁₄P₃

Average Molecular Weight

482.1683

Monoisotopic Molecular Weight

481.989262798

IUPAC Name

{[hydroxy({[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})phosphoryl]oxy}phosphonic acid

Traditional Name

dTTP

CAS Registry Number

365-08-2

SMILES

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

InChI Identifier

InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

NHVNXKFIZYSCEB-XLPZGREQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate 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 triphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:18077 )
thymidine phosphate (CHEBI:18077 )
Deoxyribonucleotides (C00459 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
Water Solubility	7.78 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-2.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.03 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

GC-MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9742300000-c721ba5109dede8a518b	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9305110000-bbc51754a929afc4eb54	2017-10-06	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9742300000-c721ba5109dede8a518b	2021-09-05	View Spectrum

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-0000900000-d176c8e8a9bdb2d457e5	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-0000900000-d176c8e8a9bdb2d457e5	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00di-0900000000-970154df2a1ed9a84a2f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 15V, negative	splash10-001i-0000900000-50c7a1492866ca00359d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, negative	splash10-001i-0200900000-dda4f6996cabd8db242f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, negative	splash10-053r-0602900000-0390bef6ad193f2b5004	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 23V, negative	splash10-0a59-0902600000-2f2a5a489951a9c68992	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, negative	splash10-0a4i-0912200000-1d8c5b170f87fa6f2c9b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 34V, negative	splash10-0a4i-1921100000-93f84465717aa16d3f7c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 41V, negative	splash10-0a4i-2920000000-6d1131e45ff20126cf41	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 50V, negative	splash10-0a6r-5910000000-2a9eb44864392efb37c3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 59V, negative	splash10-056r-9700000000-71a33ac9eaf4e714b558	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 73V, negative	splash10-004i-9200000000-0667d2c3d019b5ca17bc	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-001i-0209200000-ed0d460f9e1d08011f06	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-004i-9000000000-5ef060d5ec4b80c35c1a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-0a4i-0190000000-e8bf71168cfd7e675dca	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-001r-0019000000-d84a6f61ca04e6970204	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, negative	splash10-001i-0009000000-6f966eb3b101b9fadfbe	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, negative	splash10-001i-0019000000-f7153b7fadabb2f7f79f	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-9c496d7377af5eb651b2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2901000000-99a48a5d17f022d6494c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4900000000-889ecd9966747af96efe	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053i-1410900000-cc4f8db45f53046b5380	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057r-9870100000-6cf02bd6b66f7b822525	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-cde9ec4f970230e9f180	2016-09-12	View Spectrum

NMR

Spectrum Type	Description	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, H₂O, predicted)	2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Pyrimidine Metabolism
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

DB02452

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxythymidine_Triphosphate

METLIN ID

Not Available

PubChem Compound

64968

PDB ID

Not Available

ChEBI ID

18077

Food Biomarker Ontology

Not Available

VMH ID

DTTP

MarkerDB ID

Not Available

References

Synthesis Reference

Ikehara, Morio; Ohtsuka, Eiko. Coenzyme analogs. XXI. A new synthesis of thymidine 5'-triphosphate and the use of P1,P2-bis(2-cyanoethyl) pyrophosphate in the nucleoside triphosphate synthesis. Chemical & Pharmaceutical Bulletin (1963), 11(11), 1358-63.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Dahlmann N: Human serum thymidine triphosphate nucleotidohydrolase: purification and properties of a new enzyme. Biochemistry. 1982 Dec 21;21(26):6634-9. [PubMed:6297538 ]
Dahlmann N, Ueckermann C: Separation of deoxythymidine-5'-triphosphatase from unspecific hydrolases. A recommended micromethod in the diagnostic evaluation of human carcinoma. Anticancer Res. 1984 Jul-Oct;4(4-5):299-303. [PubMed:6091528 ]
Schultes BC, Fischbach E, Dahlmann N: Purification and characterization of two different thymidine-5'-triphosphosphate-hydrolysing enzymes in human serum. Biol Chem Hoppe Seyler. 1992 May;373(5):237-47. [PubMed:1320895 ]

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

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

Enzyme Details

2. 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

3. 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

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

Enzyme Details

4. 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

5. 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

6. 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

Reactions

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

Enzyme Details

7. 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

Reactions

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

Enzyme Details

8. 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

Reactions

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

Enzyme Details

9. 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

Reactions

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

Enzyme Details

10. Nucleoside diphosphate kinase 6

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. Inhibitor of p53-induced apoptosis.
Gene Name:: NME6
Uniprot ID:: O75414
Molecular weight:: 22002.965

Reactions

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

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Showing metabocard for Thymidine 5'-triphosphate (HMDB0001342)

MOL for HMDB0001342 (Thymidine 5'-triphosphate)

3D MOL for HMDB0001342 (Thymidine 5'-triphosphate)

3D SDF for HMDB0001342 (Thymidine 5'-triphosphate)

3D-SDF for HMDB0001342 (Thymidine 5'-triphosphate)

PDB for HMDB0001342 (Thymidine 5'-triphosphate)

3D PDB for HMDB0001342 (Thymidine 5'-triphosphate)

SMILES for HMDB0001342 (Thymidine 5'-triphosphate)

INCHI for HMDB0001342 (Thymidine 5'-triphosphate)

Structure for HMDB0001342 (Thymidine 5'-triphosphate)

3D Structure for HMDB0001342 (Thymidine 5'-triphosphate)

GC-MS

LC-MS/MS

NMR

Enzymes

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