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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:03:24 UTC

Update Date

2021-09-26 23:02:37 UTC

HMDB ID

HMDB0250900

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2',3'-Dideoxythymidine triphosphate

Description

{[hydroxy({[hydroxy({[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleoside triphosphates. These are pyrimidine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3. Based on a literature review very few articles have been published on {[hydroxy({[hydroxy({[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2',3'-dideoxythymidine triphosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2',3'-Dideoxythymidine triphosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112110032D          

 28 29  0  0  0  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.8092    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167   -1.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -0.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -1.3904    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208   -2.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   -1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0250900
     RDKit          3D
2',3'-Dideoxythymidine triphosphate
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.7910   -1.6652    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.8603   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.6467    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.0879   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.3466   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.5466    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    1.3183    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.1850    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.6369    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.1290    1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.6129    0.6893 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1861   -0.5508    1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.1861    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.4018   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    1.0606   -0.1742 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0037    2.4848    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.1820   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616    0.1372    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5422   -0.3721    0.3242 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4259   -0.8263    1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175   -1.6809   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3453    0.8639   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.6671    0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.6199   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.3275   -2.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.4379   -1.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -0.3047   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -0.4806   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -1.0078    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -2.4839    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -2.1159    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -1.0747    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.5536   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    2.5011    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    1.4200    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.7160    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.7768    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.5121    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.3186   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.7638    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.2722   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    1.2667   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992   -1.4540   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5871    0.5271   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    0.8370   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
  4 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27  2  1  0
 23  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 26 45  1  0
M  END


  Mrv1652309112110032D          

 28 29  0  0  0  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.8092    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167   -1.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -0.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -1.3904    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208   -2.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   -1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250900

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CCC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)

> <INCHI_KEY>
URGJWIFLBWJRMF-UHFFFAOYSA-N

> <FORMULA>
C10H17N2O13P3

> <MOLECULAR_WEIGHT>
466.168

> <EXACT_MASS>
465.994349609

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82572742057266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[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>
0.14

> <JCHEM_LOGP>
-1.3775638136666664

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.531813512413482

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895339951407546

> <JCHEM_PKA_STRONGEST_BASIC>
-4.181486818434105

> <JCHEM_POLAR_SURFACE_AREA>
218.45999999999995

> <JCHEM_REFRACTIVITY>
87.2368

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy([hydroxy([5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250900
     RDKit          3D
2',3'-Dideoxythymidine triphosphate
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.7910   -1.6652    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.8603   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.6467    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.0879   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.3466   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.5466    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    1.3183    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.1850    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.6369    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.1290    1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.6129    0.6893 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1861   -0.5508    1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.1861    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.4018   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    1.0606   -0.1742 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0037    2.4848    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.1820   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616    0.1372    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5422   -0.3721    0.3242 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4259   -0.8263    1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175   -1.6809   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3453    0.8639   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.6671    0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.6199   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.3275   -2.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.4379   -1.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -0.3047   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -0.4806   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -1.0078    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -2.4839    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -2.1159    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -1.0747    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.5536   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    2.5011    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    1.4200    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.7160    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.7768    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.5121    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.3186   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.7638    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.2722   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    1.2667   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992   -1.4540   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5871    0.5271   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    0.8370   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
  4 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27  2  1  0
 23  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.675   0.820   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -6.580  -0.426   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -7.826   0.480   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.334  -1.331   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.485  -1.671   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -9.017  -1.511   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -8.856   0.021   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.178  -3.042   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.548  -1.350   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0     -11.454  -2.595   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0     -12.359  -3.841   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.700  -1.690   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.208  -3.501   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0250900
HETATM    1  C1  UNL     1       6.791  -1.665   0.785  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.878  -0.860  -0.052  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.554  -0.647   0.274  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.753   0.088  -0.506  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.362   0.347  -0.219  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.203   1.547   0.706  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.762   1.318   1.179  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.692  -0.185   1.172  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.621  -0.637   0.599  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.697  -0.129   1.302  1.00  0.00           O  
HETATM   11  P1  UNL     1      -3.174  -0.613   0.689  1.00  0.00           P  
HETATM   12  O2  UNL     1      -4.186  -0.551   1.831  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.092  -2.186   0.082  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.704   0.402  -0.527  1.00  0.00           O  
HETATM   15  P2  UNL     1      -5.202   1.061  -0.174  1.00  0.00           P  
HETATM   16  O5  UNL     1      -5.004   2.485   0.347  1.00  0.00           O  
HETATM   17  O6  UNL     1      -6.076   1.182  -1.615  1.00  0.00           O  
HETATM   18  O7  UNL     1      -6.062   0.137   0.961  1.00  0.00           O  
HETATM   19  P3  UNL     1      -7.542  -0.372   0.324  1.00  0.00           P  
HETATM   20  O8  UNL     1      -8.426  -0.826   1.464  1.00  0.00           O  
HETATM   21  O9  UNL     1      -7.218  -1.681  -0.704  1.00  0.00           O  
HETATM   22  O10 UNL     1      -8.345   0.864  -0.489  1.00  0.00           O  
HETATM   23  O11 UNL     1       1.783  -0.667   0.503  1.00  0.00           O  
HETATM   24  C9  UNL     1       4.270   0.620  -1.627  1.00  0.00           C  
HETATM   25  O12 UNL     1       3.552   1.327  -2.406  1.00  0.00           O  
HETATM   26  N2  UNL     1       5.565   0.438  -1.990  1.00  0.00           N  
HETATM   27  C10 UNL     1       6.384  -0.305  -1.206  1.00  0.00           C  
HETATM   28  O13 UNL     1       7.601  -0.481  -1.538  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.622  -1.008   1.109  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.239  -2.484   0.175  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.274  -2.116   1.658  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.144  -1.075   1.173  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.805   0.554  -1.153  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.324   2.501   0.193  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.835   1.420   1.598  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.111   1.716   0.362  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.563   1.777   2.147  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.707  -0.512   2.246  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.735  -0.319  -0.459  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.618  -1.764   0.593  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.486  -2.272  -0.817  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.478   1.267  -2.407  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.499  -1.454  -1.332  1.00  0.00           H  
HETATM   44  H16 UNL     1      -8.587   0.527  -1.410  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.978   0.837  -2.844  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   27
CONECT    3    4   32
CONECT    4    5   24
CONECT    5    6   23   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   23   38
CONECT    9   10   39   40
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   41
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   42
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   43
CONECT   22   44
CONECT   24   25   25   26
CONECT   26   27   45
CONECT   27   28   28
END

HMDB0250900
     RDKit          3D
2',3'-Dideoxythymidine triphosphate
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.7910   -1.6652    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.8603   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.6467    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.0879   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.3466   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.5466    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    1.3183    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.1850    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.6369    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.1290    1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.6129    0.6893 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1861   -0.5508    1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.1861    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.4018   -0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    1.0606   -0.1742 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0037    2.4848    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.1820   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616    0.1372    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5422   -0.3721    0.3242 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4259   -0.8263    1.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175   -1.6809   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3453    0.8639   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.6671    0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.6199   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.3275   -2.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    0.4379   -1.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -0.3047   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -0.4806   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -1.0078    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -2.4839    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -2.1159    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -1.0747    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.5536   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    2.5011    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    1.4200    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.7160    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.7768    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.5121    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.3186   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.7638    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.2722   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    1.2667   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992   -1.4540   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5871    0.5271   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    0.8370   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
  4 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27  2  1  0
 23  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[hydroxy({[hydroxy({[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonate	Generator
2',3'-Dideoxythymidine triphosphoric acid	Generator

Chemical Formula

C₁₀H₁₇N₂O₁₃P₃

Average Molecular Weight

466.168

Monoisotopic Molecular Weight

465.994349609

IUPAC Name

{[hydroxy({[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

[hydroxy([hydroxy([5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CCC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)

InChI Key

URGJWIFLBWJRMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleoside triphosphates. These are pyrimidine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleoside triphosphates

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside triphosphate
Pyrimidine 2',3'-dideoxyribonucleoside diphosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Oxolane
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.14	ALOGPS
logP	-1.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	218.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.24 m³·mol⁻¹	ChemAxon
Polarizability	35.83 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
DeepCCS	[M+H]+	172.058	30932474
DeepCCS	[M-H]-	168.62	30932474
DeepCCS	[M-2H]-	204.502	30932474
DeepCCS	[M+Na]+	180.784	30932474
AllCCS	[M+H]+	192.1	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	186.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',3'-Dideoxythymidine triphosphate	CC1=CN(C2CCC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O	4449.5	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate	CC1=CN(C2CCC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O	2623.5	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate	CC1=CN(C2CCC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O	3666.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3619.2	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3538.2	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	5517.8	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3608.1	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3549.9	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	5533.7	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3603.8	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3540.1	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	5571.0	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3600.8	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3530.9	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	6032.6	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3562.9	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3593.0	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	4910.0	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3573.8	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3587.0	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	5006.5	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3564.7	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3581.5	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	5297.7	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3561.9	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3594.5	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4980.3	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3565.1	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3593.0	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	5271.5	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3576.8	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3570.4	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	5028.8	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3558.3	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3577.2	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	5354.4	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3564.9	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3636.1	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4549.5	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3515.5	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	3645.0	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C)C1=O	4742.1	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3581.6	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3616.2	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4582.4	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3520.8	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3629.8	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4854.1	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3566.0	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3616.4	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4560.8	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3521.5	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3634.3	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4803.7	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3520.5	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3613.4	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4870.0	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3591.5	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3677.2	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4131.1	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3528.1	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3669.8	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4368.9	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3539.7	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3653.4	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4435.0	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3533.0	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3652.5	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,4TMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4383.3	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,5TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=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	3561.4	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,5TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=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	3662.0	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,5TMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C)OP(=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	3983.2	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3853.2	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3730.3	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)[NH]C1=O	5604.4	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3850.9	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3737.1	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	5610.9	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3852.8	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3732.4	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	5651.6	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3813.3	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3714.3	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,1TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	5874.2	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	4011.2	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	3949.1	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O2)C(=O)[NH]C1=O	5052.2	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4016.9	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	3942.1	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	5153.1	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3993.1	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3935.7	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	5342.9	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4010.7	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3944.6	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O)OP(=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	5100.1	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3994.9	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3941.8	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=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	5293.8	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4014.7	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3904.9	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=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	5186.5	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3986.0	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=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	3930.2	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,2TBDMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=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	5385.0	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4171.2	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4131.5	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #1	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4684.7	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4140.8	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4118.6	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #2	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4841.4	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4179.4	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4088.9	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #3	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4763.7	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4142.5	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4110.1	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #4	CC1=CN(C2CCC(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=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	4960.5	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4169.4	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4089.7	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #5	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4720.3	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4136.2	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4119.3	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #6	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4879.2	Standard polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4139.2	Semi standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4073.2	Standard non polar	33892256
2',3'-Dideoxythymidine triphosphate,3TBDMS,isomer #7	CC1=CN(C2CCC(COP(=O)(O)OP(=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	4992.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxythymidine triphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-9764000000-2516dac118e753fe3612	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxythymidine triphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxythymidine triphosphate 10V, Negative-QTOF	splash10-03di-0002900000-a79911e97cd19417793f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxythymidine triphosphate 20V, Negative-QTOF	splash10-004i-9512500000-c6125b3a668955ab09ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxythymidine triphosphate 40V, Negative-QTOF	splash10-004i-9101000000-0db61c72d86e4b693fc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxythymidine triphosphate 10V, Positive-QTOF	splash10-00or-0900600000-943abb21c445ac3becec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxythymidine triphosphate 20V, Positive-QTOF	splash10-0690-0937700000-1506e51231c84f3dc58f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxythymidine triphosphate 40V, Positive-QTOF	splash10-01td-0970000000-84665516521f26cd56a0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2770344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2',3'-Dideoxythymidine triphosphate (HMDB0250900)

MOL for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

3D MOL for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

3D SDF for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

3D-SDF for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

PDB for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

3D PDB for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

SMILES for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

INCHI for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

Structure for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

3D Structure for HMDB0250900 (2',3'-Dideoxythymidine triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra