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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-01-29 14:46:50 UTC

Update Date

2021-09-14 15:44:40 UTC

HMDB ID

HMDB0011610

Secondary Accession Numbers

HMDB11610

Metabolite Identification

Common Name

5-Taurinomethyl-2-thiouridine

Description

5-Taurinomethyl-2-thiouridine belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. 5-Taurinomethyl-2-thiouridine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5-taurinomethyl-2-thiouridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Taurinomethyl-2-thiouridine.

Structure

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

HMDB0011610
     RDKit          3D
5-Taurinomethyl-2-thiouridine
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.4002    1.0472    3.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.0919    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    1.3228    2.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    1.3611    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6432    2.0965 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.1749    0.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    1.2233   -0.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5122    1.2950   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.2200   -0.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4158   -0.1972    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -1.2750   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.8898   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -1.9163   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.0587   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    0.1608   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.9432    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.8900    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.6388    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.4687   -0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.2192   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -1.1086   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3164   -0.7298 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7652   -2.6411   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -1.3176   -2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190   -0.1201   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    1.4765    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    2.0981   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.4488   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.6444    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -0.4520    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -1.5537   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -1.1939    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -2.5490   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.5335   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    1.0259   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.7938   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    1.5065    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.2497    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.3358   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.0219   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.2180   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.1048    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.9561   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.7243    0.0848 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 14  7  1  0
  3 26  1  0
  7 27  1  6
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
M  END


  Mrv0541 02241201472D          

 25 26  0  0  1  0            999 V2000
    8.7951   -9.5474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -9.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2076   -8.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826  -10.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3675   -7.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3675   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -7.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -8.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -7.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356   -7.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   -7.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1682   -6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876   -6.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9751   -6.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3107   -5.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082   -6.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6931   -6.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -6.2474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -8.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -9.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095   -9.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 14 18  1  1  0  0  0
 19 18  1  0  0  0  0
 12  5  1  1  0  0  0
 20  7  2  0  0  0  0
 21 10  2  0  0  0  0
 22  8  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011610

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1

> <INCHI_KEY>
XMIFBEZRFMTGRL-NHSUTOTLSA-N

> <FORMULA>
C12H19N3O8S2

> <MOLECULAR_WEIGHT>
397.425

> <EXACT_MASS>
397.061355979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03155217107278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-4.2830482090669415

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.6196943805684745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4975783992486358

> <JCHEM_PKA_STRONGEST_BASIC>
8.531472560580637

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
87.80669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}methyl)amino]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011610
     RDKit          3D
5-Taurinomethyl-2-thiouridine
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.4002    1.0472    3.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.0919    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    1.3228    2.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    1.3611    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6432    2.0965 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.1749    0.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    1.2233   -0.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5122    1.2950   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.2200   -0.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4158   -0.1972    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -1.2750   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.8898   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -1.9163   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.0587   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    0.1608   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.9432    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.8900    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.6388    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.4687   -0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.2192   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -1.1086   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3164   -0.7298 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7652   -2.6411   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -1.3176   -2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190   -0.1201   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    1.4765    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    2.0981   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.4488   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.6444    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -0.4520    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -1.5537   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -1.1939    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -2.5490   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.5335   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    1.0259   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.7938   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    1.5065    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.2497    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.3358   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.0219   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.2180   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.1048    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.9561   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.7243    0.0848 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 14  7  1  0
  3 26  1  0
  7 27  1  6
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      16.418 -17.822   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      15.084 -17.052   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      17.188 -16.488   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.648 -19.156   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      23.086 -13.972   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      23.086 -15.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.752 -13.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.752 -16.282   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      20.419 -13.972   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      20.419 -15.512   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.826 -13.828   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.420 -13.202   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.581 -11.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.857 -12.684   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.087 -11.350   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.436 -10.640   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      26.713  -9.943   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      28.389 -12.845   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.294 -11.599   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      21.752 -11.662   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      19.085 -16.282   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.752 -17.822   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      20.419 -18.592   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      19.085 -17.822   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.751 -18.592   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   25                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6    7   12                                                  
CONECT    6    5    8                                                       
CONECT    7    5    9   20                                                  
CONECT    8    6   10   22                                                  
CONECT    9    7   10                                                       
CONECT   10    8    9   21                                                  
CONECT   11   12   14                                                       
CONECT   12   11   13    5                                                  
CONECT   13   12   15   16                                                  
CONECT   14   11   15   18                                                  
CONECT   15   13   14   17                                                  
CONECT   16   13                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20    7                                                            
CONECT   21   10                                                            
CONECT   22    8   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    1                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0011610
HETATM    1  O1  UNL     1       1.400   1.047   3.468  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.544   1.092   2.546  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.742   1.323   2.829  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.628   1.361   1.797  1.00  0.00           C  
HETATM    5  S1  UNL     1      -3.195   1.643   2.096  1.00  0.00           S  
HETATM    6  N2  UNL     1      -1.242   1.175   0.526  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.221   1.223  -0.561  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.512   1.295  -0.095  1.00  0.00           O  
HETATM    9  C4  UNL     1      -4.218   0.220  -0.615  1.00  0.00           C  
HETATM   10  C5  UNL     1      -5.416  -0.197   0.155  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.023  -1.275  -0.475  1.00  0.00           O  
HETATM   12  C6  UNL     1      -3.160  -0.890  -0.715  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.586  -1.916  -1.536  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.062  -0.059  -1.343  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.387   0.161  -2.682  1.00  0.00           O  
HETATM   16  C8  UNL     1       0.054   0.943   0.249  1.00  0.00           C  
HETATM   17  C9  UNL     1       1.017   0.890   1.253  1.00  0.00           C  
HETATM   18  C10 UNL     1       2.453   0.639   0.989  1.00  0.00           C  
HETATM   19  N3  UNL     1       2.673   0.469  -0.416  1.00  0.00           N  
HETATM   20  C11 UNL     1       4.054   0.219  -0.749  1.00  0.00           C  
HETATM   21  C12 UNL     1       4.543  -1.109  -0.267  1.00  0.00           C  
HETATM   22  S2  UNL     1       6.256  -1.316  -0.730  1.00  0.00           S  
HETATM   23  O6  UNL     1       6.765  -2.641  -0.190  1.00  0.00           O  
HETATM   24  O7  UNL     1       6.342  -1.318  -2.223  1.00  0.00           O  
HETATM   25  O8  UNL     1       7.219  -0.120  -0.060  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.097   1.476   3.808  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.970   2.098  -1.227  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.519   0.449  -1.659  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.131   0.644   0.177  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.145  -0.452   1.210  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.833  -1.554  -0.002  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.834  -1.194   0.279  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.114  -2.549  -0.964  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.070  -0.533  -1.232  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.854   1.026  -2.815  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.387   0.794  -0.769  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.071   1.506   1.329  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.769  -0.250   1.551  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.342   1.336  -0.914  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.693   1.022  -0.376  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.118   0.218  -1.861  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.516  -1.105   0.839  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.997  -1.956  -0.710  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.745   0.724   0.085  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4   26
CONECT    4    5    5    6
CONECT    6    7   16
CONECT    7    8   14   27
CONECT    8    9
CONECT    9   10   12   28
CONECT   10   11   29   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   34
CONECT   15   35
CONECT   16   17   17   36
CONECT   17   18
CONECT   18   19   37   38
CONECT   19   20   39
CONECT   20   21   40   41
CONECT   21   22   42   43
CONECT   22   23   23   24   24
CONECT   22   25
CONECT   25   44
END

HMDB0011610
     RDKit          3D
5-Taurinomethyl-2-thiouridine
 44 45  0  0  0  0  0  0  0  0999 V2000
    1.4002    1.0472    3.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.0919    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    1.3228    2.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    1.3611    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6432    2.0965 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.1749    0.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    1.2233   -0.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5122    1.2950   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.2200   -0.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4158   -0.1972    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -1.2750   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.8898   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -1.9163   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.0587   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872    0.1608   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.9432    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.8900    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.6388    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.4687   -0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.2192   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -1.1086   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3164   -0.7298 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7652   -2.6411   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -1.3176   -2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190   -0.1201   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    1.4765    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    2.0981   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.4488   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.6444    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -0.4520    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -1.5537   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -1.1939    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -2.5490   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.5335   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    1.0259   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.7938   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    1.5065    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.2497    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.3358   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.0219   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    0.2180   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.1048    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.9561   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.7243    0.0848 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17  2  1  0
 14  7  1  0
  3 26  1  0
  7 27  1  6
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[[(1,2,3,4-tetrahydro-4-oxo-1-b-D-Ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-ethanesulfonic acid	HMDB
2-[[(1,2,3,4-tetrahydro-4-oxo-1-beta-delta-Ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-ethanesulfonic acid	HMDB
Taum(5)S(2)u	MeSH, HMDB
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulfanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonate	Generator, HMDB
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulphanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulphonate	Generator, HMDB
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulphanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulphonic acid	Generator, HMDB
5-Taurinomethyl-2-thiouridine	MeSH

Chemical Formula

C₁₂H₁₉N₃O₈S₂

Average Molecular Weight

397.425

Monoisotopic Molecular Weight

397.061355979

IUPAC Name

2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid

Traditional Name

2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}methyl)amino]ethanesulfonic acid

CAS Registry Number

497258-54-5

SMILES

OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S

InChI Identifier

InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1

InChI Key

XMIFBEZRFMTGRL-NHSUTOTLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
2-thiopyrimidine
Pyrimidone
Thiopyrimidine
Pyrimidinethione
Aralkylamine
Hydropyrimidine
Pyrimidine
Monosaccharide
Vinylogous amide
Alkanesulfonic acid
Tetrahydrofuran
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Thiourea
Secondary alcohol
Lactam
Secondary aliphatic amine
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Primary alcohol
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011610)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.83 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.81 m³·mol⁻¹	ChemAxon
Polarizability	36.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	187.062	31661259
DarkChem	[M-H]-	178.758	31661259
DeepCCS	[M+H]+	181.845	30932474
DeepCCS	[M-H]-	179.311	30932474
DeepCCS	[M-2H]-	213.924	30932474
DeepCCS	[M+Na]+	189.006	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Taurinomethyl-2-thiouridine	OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S	5900.6	Standard polar	33892256
5-Taurinomethyl-2-thiouridine	OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S	2361.6	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine	OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S	3775.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Taurinomethyl-2-thiouridine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O)C1O	3519.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TMS,isomer #2	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O)C(=O)[NH]C1=S	3524.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)O[C@@H]1CO	3547.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)CCNCC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)[NH]C1=O	3563.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TMS,isomer #5	C[Si](C)(C)N(CCS(=O)(=O)O)CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)[NH]C1=O	3524.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TMS,isomer #6	C[Si](C)(C)N1C(=O)C(CNCCS(=O)(=O)O)=CN([C@@H]2O[C@H](CO)C(O)C2O)C1=S	3564.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O	3410.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #10	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3515.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #11	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3479.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #12	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3549.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)CCN(CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)[NH]C1=O)[Si](C)(C)C	3545.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #14	C[Si](C)(C)OS(=O)(=O)CCNCC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)N([Si](C)(C)C)C1=O	3573.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #15	C[Si](C)(C)N(CCS(=O)(=O)O)CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)N([Si](C)(C)C)C1=O	3577.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C	3427.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O	3500.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O	3452.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O	3517.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #6	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)O[C@@H]1CO	3432.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #7	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C1=S	3493.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #8	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C1=S	3472.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TMS,isomer #9	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C1=S	3530.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3353.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O	3527.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #11	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3426.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #12	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3425.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #13	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3466.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #14	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C1=S	3500.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #15	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=S	3524.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #16	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=S	3540.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #17	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3505.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #18	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3536.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #19	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3541.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O	3426.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #20	C[Si](C)(C)OS(=O)(=O)CCN(CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)N([Si](C)(C)C)C1=O)[Si](C)(C)C	3614.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O	3406.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	3438.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C	3434.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C	3409.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	3452.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O	3503.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O	3523.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3381.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3697.5	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4472.7	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O	3580.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O	3897.8	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O	4729.1	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #11	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3478.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #11	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3808.9	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #11	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4579.5	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #12	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3484.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #12	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3757.4	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #12	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	4587.7	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #13	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3498.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #13	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3784.6	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #13	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	4778.3	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #14	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=S	3584.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #14	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=S	3877.7	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #14	C[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=S	4705.0	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #15	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3583.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #15	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3876.4	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #15	C[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	4665.7	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3371.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3750.9	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4637.6	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3403.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3610.1	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4709.2	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O	3466.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O	3814.3	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O	4587.1	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	3473.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	3760.5	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	4594.8	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	3489.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	3804.2	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	4789.6	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C	3459.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C	3816.8	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C	4552.8	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	3476.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	3762.6	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	4561.2	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	3492.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	3812.6	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	4756.6	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3419.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3894.3	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4270.5	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3449.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3823.9	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4252.1	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3464.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3855.0	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4384.7	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	3551.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	3952.2	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O	4380.8	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	3557.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	3954.7	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O)C1O[Si](C)(C)C	4348.4	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #6	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3571.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #6	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	3950.5	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,5TMS,isomer #6	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)O[C@@H]1CO	4374.2	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3533.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4028.1	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C2=S)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4070.1	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O)C1O	3779.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O)C(=O)[NH]C1=S	3777.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)O[C@@H]1CO	3802.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNCC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)[NH]C1=O	3808.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)[NH]C1=O	3759.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C(CNCCS(=O)(=O)O)=CN([C@@H]2O[C@H](CO)C(O)C2O)C1=S	3804.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	3950.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4015.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	3970.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4003.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)[NH]C1=O)[Si](C)(C)C(C)(C)C	4018.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCNCC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)N([Si](C)(C)C(C)(C)C)C1=O	4021.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N(CCS(=O)(=O)O)CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)N([Si](C)(C)C(C)(C)C)C1=O	4034.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	3979.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O	4003.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O	3953.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O	3985.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)O[C@@H]1CO	3963.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C1=S	3992.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C1=S	3961.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C1=S	3980.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4112.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O	4222.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4144.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4110.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4136.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C1=S	4218.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=S	4175.3	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=S	4216.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4223.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4186.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4225.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4158.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN(CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(=S)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4263.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4132.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4136.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4168.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4140.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4156.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O	4211.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O	4186.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4270.0	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4676.2	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4561.7	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O	4445.1	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O	4882.0	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O	4702.1	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4350.5	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4779.5	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)O[C@@H]1CO	4639.5	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4310.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4733.9	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4585.6	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4365.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4744.1	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4727.9	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=S	4445.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=S	4857.5	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](CO)O[C@H]1N1C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=S	4686.3	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4442.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4853.2	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)O[C@@H]1CO	4651.2	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4267.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4683.9	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4688.9	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4257.8	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4602.1	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4667.8	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4362.2	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4788.4	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4650.9	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4312.9	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4743.1	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4595.6	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4382.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4752.2	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O[Si](C)(C)C(C)(C)C)C1O	4740.5	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4372.6	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4786.8	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[NH]C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4618.0	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4327.7	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4745.8	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CNCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4564.8	Standard polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4391.4	Semi standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4753.0	Standard non polar	33892256
5-Taurinomethyl-2-thiouridine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=C(CN(CCS(=O)(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C2=S)C(O)C1O[Si](C)(C)C(C)(C)C	4711.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Taurinomethyl-2-thiouridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kg9-9227000000-ef21adc5052df2fe61ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Taurinomethyl-2-thiouridine GC-MS (3 TMS) - 70eV, Positive	splash10-00m0-4331090000-2c4b9fd1f8372d69802e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Taurinomethyl-2-thiouridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 10V, Positive-QTOF	splash10-066s-0292000000-508ffa87ef89281a1348	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 20V, Positive-QTOF	splash10-0674-1790000000-c7c4c0cbbd87c919b105	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 40V, Positive-QTOF	splash10-0arr-1930000000-fce07f67247066c5f306	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 10V, Negative-QTOF	splash10-0002-4229000000-5288406f3f4f92d70c4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 20V, Negative-QTOF	splash10-0bu0-9372000000-d078073a104e0d529ce6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 40V, Negative-QTOF	splash10-0a4i-9230000000-da6a44ab545041e3971f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 10V, Positive-QTOF	splash10-00l2-0098000000-8edda8fc8b5f7ec8a237	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 20V, Positive-QTOF	splash10-001j-0229000000-44b08663df476a98644d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 40V, Positive-QTOF	splash10-0fdo-2922000000-da2ba11f07ea77d26f66	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 10V, Negative-QTOF	splash10-002b-0009000000-d7511aec93d7fe0026ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 20V, Negative-QTOF	splash10-0udi-1921000000-9a712d7cd319b440aef9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Taurinomethyl-2-thiouridine 40V, Negative-QTOF	splash10-001i-9310000000-128fdde8d1895bec1633	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB028317

KNApSAcK ID

Not Available

Chemspider ID

35032076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481004

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

Umeda N, Suzuki T, Yukawa M, Ohya Y, Shindo H, Watanabe K, Suzuki T: Mitochondria-specific RNA-modifying enzymes responsible for the biosynthesis of the wobble base in mitochondrial tRNAs. Implications for the molecular pathogenesis of human mitochondrial diseases. J Biol Chem. 2005 Jan 14;280(2):1613-24. Epub 2004 Oct 26. [PubMed:15509579 ]

Showing metabocard for 5-Taurinomethyl-2-thiouridine (HMDB0011610)

MOL for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

3D MOL for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

3D SDF for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

3D-SDF for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

PDB for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

3D PDB for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

SMILES for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

INCHI for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

Structure for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

3D Structure for HMDB0011610 (5-Taurinomethyl-2-thiouridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra