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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:51:32 UTC

Update Date

2021-09-26 23:03:31 UTC

HMDB ID

HMDB0251498

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Iodo-2'-deoxyuridine triphosphate

Description

5-Iodo-2'-deoxyuridine triphosphate 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. Based on a literature review very few articles have been published on 5-Iodo-2'-deoxyuridine triphosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-iodo-2'-deoxyuridine triphosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Iodo-2'-deoxyuridine 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

  Mrv1652309112110512D          

 29 30  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -3.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -4.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -3.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -4.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -4.9181    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -5.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -4.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -5.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
  3 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
  2 29  1  0  0  0  0
M  END

HMDB0251498
     RDKit          3D
5-Iodo-2'-deoxyuridine triphosphate
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.8415   -1.3717   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -1.0843   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -0.0219   -0.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    0.3520   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.3768   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.3311   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    0.1933   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.6531    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    2.0943   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.0368   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    0.8058   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    0.4035    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.9593    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.2796    0.5174 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3422   -2.2098    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.8173   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    0.1890    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.3279    0.1626 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6842   -1.5490    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.8159   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    0.8342    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988    0.1679    0.1279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3816    0.3699   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.4969    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    0.8266    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -0.0299   -1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -1.4027    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.8560    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -3.5677    1.6065 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    0.5638   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.3881    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    1.7626    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    2.2418    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    2.4374   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    3.5491    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    0.8104   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    0.6590    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.9235    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.9938   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -1.8015   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465   -1.5861    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    1.6120    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.9724    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 26  7  1  0
  3 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 20 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
M  END

  Mrv1652309112110512D          

 29 30  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -3.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -4.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -3.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -5.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -4.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -4.9181    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -5.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -4.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -5.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
  3 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
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251498

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(I)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14IN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
ZWDWDTXYXXJLJB-UHFFFAOYSA-N

> <FORMULA>
C9H14IN2O14P3

> <MOLECULAR_WEIGHT>
594.037

> <EXACT_MASS>
593.87026

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89579955370144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-1.4960816159999997

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5314808552111887

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952827822402423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344536026295

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994

> <JCHEM_REFRACTIVITY>
97.02259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251498
     RDKit          3D
5-Iodo-2'-deoxyuridine triphosphate
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.8415   -1.3717   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -1.0843   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -0.0219   -0.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    0.3520   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.3768   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.3311   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    0.1933   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.6531    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    2.0943   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.0368   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    0.8058   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    0.4035    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.9593    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.2796    0.5174 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3422   -2.2098    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.8173   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    0.1890    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.3279    0.1626 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6842   -1.5490    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.8159   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    0.8342    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988    0.1679    0.1279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3816    0.3699   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.4969    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    0.8266    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -0.0299   -1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -1.4027    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.8560    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -3.5677    1.6065 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    0.5638   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.3881    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    1.7626    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    2.2418    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    2.4374   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    3.5491    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    0.8104   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    0.6590    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.9235    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.9938   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -1.8015   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465   -1.5861    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    1.6120    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.9724    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 26  7  1  0
  3 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 20 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  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       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  I   UNK     0      -1.334   2.310   0.000  0.00  0.00           I+0
HETATM   15  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.873  -5.765   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -2.778  -7.011   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -4.024  -6.105   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.532  -7.916   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.683  -8.257   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -5.215  -8.096   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -5.054  -6.564   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.376  -9.627   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.747  -7.935   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -7.652  -9.180   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -8.557 -10.426   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.898  -8.275   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.406 -10.086   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14    8                                                            
CONECT   15    3   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                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0251498
HETATM    1  O1  UNL     1       7.841  -1.372  -0.044  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.585  -1.084  -0.088  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.255  -0.022  -0.802  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.990   0.352  -0.853  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.588   1.377  -1.483  1.00  0.00           O  
HETATM    6  N2  UNL     1       3.968  -0.331  -0.187  1.00  0.00           N  
HETATM    7  C3  UNL     1       2.639   0.193  -0.124  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.471   1.653   0.229  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.365   2.094  -0.661  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.612   3.037  -0.039  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.660   0.806  -0.894  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.085   0.403   0.340  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.326  -0.959   0.267  1.00  0.00           O  
HETATM   14  P1  UNL     1      -1.933  -1.280   0.517  1.00  0.00           P  
HETATM   15  O5  UNL     1      -2.342  -2.210   1.527  1.00  0.00           O  
HETATM   16  O6  UNL     1      -2.430  -1.817  -1.116  1.00  0.00           O  
HETATM   17  O7  UNL     1      -2.850   0.189   0.620  1.00  0.00           O  
HETATM   18  P2  UNL     1      -4.433  -0.328   0.163  1.00  0.00           P  
HETATM   19  O8  UNL     1      -4.684  -1.549   1.059  1.00  0.00           O  
HETATM   20  O9  UNL     1      -4.427  -0.816  -1.435  1.00  0.00           O  
HETATM   21  O10 UNL     1      -5.578   0.834   0.516  1.00  0.00           O  
HETATM   22  P3  UNL     1      -7.099   0.168   0.128  1.00  0.00           P  
HETATM   23  O11 UNL     1      -7.382   0.370  -1.336  1.00  0.00           O  
HETATM   24  O12 UNL     1      -6.993  -1.497   0.505  1.00  0.00           O  
HETATM   25  O13 UNL     1      -8.310   0.827   1.090  1.00  0.00           O  
HETATM   26  O14 UNL     1       1.802  -0.030  -1.164  1.00  0.00           O  
HETATM   27  C8  UNL     1       4.341  -1.403   0.485  1.00  0.00           C  
HETATM   28  C9  UNL     1       5.696  -1.856   0.580  1.00  0.00           C  
HETATM   29  I1  UNL     1       6.195  -3.568   1.607  1.00  0.00           I  
HETATM   30  H1  UNL     1       6.947   0.564  -1.284  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.121  -0.388   0.749  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.226   1.763   1.282  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.408   2.242   0.076  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.691   2.437  -1.700  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.255   3.549   0.546  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.098   0.810  -1.705  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.458   0.659   1.287  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.037   0.923   0.399  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.175  -0.994  -1.672  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.534  -1.801  -1.578  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.046  -1.586   1.488  1.00  0.00           H  
HETATM   42  H13 UNL     1      -8.001   1.612   1.592  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.645  -1.972   1.047  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4   30
CONECT    4    5    5    6
CONECT    6    7   27
CONECT    7    8   26   31
CONECT    8    9   32   33
CONECT    9   10   11   34
CONECT   10   35
CONECT   11   12   26   36
CONECT   12   13   37   38
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   39
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   40
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   41
CONECT   25   42
CONECT   27   28   28   43
CONECT   28   29
END

HMDB0251498
     RDKit          3D
5-Iodo-2'-deoxyuridine triphosphate
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.8415   -1.3717   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -1.0843   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -0.0219   -0.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    0.3520   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.3768   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.3311   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    0.1933   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    1.6531    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    2.0943   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.0368   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    0.8058   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    0.4035    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.9593    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.2796    0.5174 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3422   -2.2098    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.8173   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    0.1890    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.3279    0.1626 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6842   -1.5490    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.8159   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    0.8342    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988    0.1679    0.1279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3816    0.3699   -1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.4969    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    0.8266    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -0.0299   -1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -1.4027    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.8560    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946   -3.5677    1.6065 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    0.5638   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.3881    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    1.7626    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    2.2418    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    2.4374   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    3.5491    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    0.8104   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    0.6590    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.9235    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.9938   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -1.8015   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465   -1.5861    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    1.6120    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.9724    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 26  7  1  0
  3 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 20 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Iodo-2'-deoxyuridine triphosphoric acid	Generator
5-Iodo-2'-deoxyuridine triphosphate, tetrasodium salt	MeSH

Chemical Formula

C₉H₁₄IN₂O₁₄P₃

Average Molecular Weight

594.037

Monoisotopic Molecular Weight

593.87026

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1CC(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(I)C(=O)NC1=O

InChI Identifier

InChI=1S/C9H14IN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)

InChI Key

ZWDWDTXYXXJLJB-UHFFFAOYSA-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
Halopyrimidine
Monoalkyl phosphate
Pyrimidone
Aryl halide
Aryl iodide
Hydropyrimidine
Pyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Urea
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organoiodide
Alcohol
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen 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)

Source

Exogenous

Exogenous (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	0.16	ALOGPS
logP	-1.5	ChemAxon
logS	-2.2	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	97.02 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.888	30932474
DeepCCS	[M-H]-	148.602	30932474
DeepCCS	[M-2H]-	182.25	30932474
DeepCCS	[M+Na]+	157.252	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	199.5	32859911
AllCCS	[M+NH4]+	202.2	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	195.4	32859911
AllCCS	[M+HCOO]-	196.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Iodo-2'-deoxyuridine triphosphate	OC1CC(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(I)C(=O)NC1=O	4315.1	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate	OC1CC(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(I)C(=O)NC1=O	2718.2	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate	OC1CC(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(I)C(=O)NC1=O	4269.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3873.2	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3623.5	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	5508.9	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	3909.1	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	3759.6	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	5379.7	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3874.7	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3735.8	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	5728.4	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3869.2	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3629.6	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5484.7	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3858.8	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3620.9	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	5561.0	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	3862.0	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	3611.5	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	5927.9	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3900.6	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3783.3	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5268.1	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	3898.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	3778.8	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	5353.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O)O	3890.3	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O)O	3740.2	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O)O	5679.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	3891.6	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	3781.7	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	5333.0	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3895.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3747.2	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	5663.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3818.8	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3649.7	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4949.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3879.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3772.5	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4902.4	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	3816.7	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	3755.4	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	5197.9	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	3862.8	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	3771.7	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	4883.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3813.3	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3758.4	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	5152.3	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3828.7	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3741.3	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	5213.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3814.7	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3645.5	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	5061.4	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3804.2	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	3647.8	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	5312.4	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3808.7	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3649.3	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	5010.0	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3804.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3653.5	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5258.0	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #6	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3822.7	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #6	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3633.1	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #6	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5077.2	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #7	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3788.1	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #7	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3649.1	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #7	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	5364.8	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	3850.0	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	3787.0	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	4869.9	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3824.3	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3761.5	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5095.8	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3791.4	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3675.1	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4577.7	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3842.0	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3763.8	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4773.0	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3830.2	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	3764.2	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O	4726.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3791.5	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3682.4	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4786.1	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3802.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3659.7	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4644.2	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3785.4	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3677.9	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #4	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4913.4	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3797.5	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3662.9	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4593.4	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #6	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3786.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #6	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3683.9	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #6	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4832.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #7	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3792.0	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #7	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3669.6	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #7	C[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4929.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3842.1	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3783.0	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4433.8	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	3819.8	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	3778.6	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,4TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	4709.3	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	4322.1	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	4022.7	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O	5588.6	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	4322.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	4132.1	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	5518.6	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	4327.2	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	4117.9	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	5724.8	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4309.8	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4026.8	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5541.2	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4320.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4018.6	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)[NH]C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5629.3	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	4337.5	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	4011.5	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	5819.4	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4323.2	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4159.6	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5392.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	4327.9	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	4148.8	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	5489.5	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O)O	4337.4	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O)O	4123.9	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)OP(=O)(O)OP(=O)(O)O	5689.3	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	4316.0	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	4152.6	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)CC1O	5436.1	Standard polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	4332.5	Semi standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	4130.0	Standard non polar	33892256
5-Iodo-2'-deoxyuridine triphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	5648.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate 10V, Positive-QTOF	splash10-000f-0060090000-e2f7574c8012272e6cba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate 20V, Positive-QTOF	splash10-000l-0592010000-442443c94a84c5ac5c82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate 40V, Positive-QTOF	splash10-000i-0091000000-48360692772b516222cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate 10V, Negative-QTOF	splash10-0006-0000190000-08bb5296beabf7ff37cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate 20V, Negative-QTOF	splash10-004l-9320050000-3dd14e6112e093f079b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Iodo-2'-deoxyuridine triphosphate 40V, Negative-QTOF	splash10-004i-9200000000-53902046adb04811240e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

2598029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3351704

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 5-Iodo-2'-deoxyuridine triphosphate (HMDB0251498)

MOL for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

3D MOL for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

3D SDF for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

3D-SDF for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

PDB for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

3D PDB for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

SMILES for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

INCHI for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

Structure for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

3D Structure for HMDB0251498 (5-Iodo-2'-deoxyuridine triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra