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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:59:43 UTC

Update Date

2021-09-14 15:17:04 UTC

HMDB ID

HMDB0060792

Secondary Accession Numbers

HMDB60792

Metabolite Identification

Common Name

6-Thioxanthylic acid

Description

6-Thioxanthylic acid is a metabolite of azathioprine. Azathioprine is a purine analogue immunosuppressive drug. It is used to prevent rejection following organ transplantation, and to treat a vast array of autoimmune diseases, including rheumatoid arthritis, pemphigus, inflammatory bowel disease, multiple sclerosis, autoimmune hepatitis, atopic dermatitis, myasthenia gravis, neuromyelitis optica or Devic's disease, restrictive lung disease, and others. (Wikipedia)

Structure

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

HMDB0060792
     RDKit          3D
6-Thioxanthylic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.0545   -2.0978   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -0.9414    0.0018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6314   -0.6621    1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001    0.4051   -0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.4104   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.5572   -1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -0.3092    0.4196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2614   -0.5631    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.7119    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6574    0.7974    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    1.9123   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    1.7174   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.4526   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -0.2773   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    0.4528   -0.9289 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.5536    0.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -2.1035    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -3.4229    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.3889    0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.1211    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.4941   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.1154   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.9432   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.8234    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    0.3142    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.9787   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -2.3739    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.3287   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.1565    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.0999    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    2.8530   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.6088   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -4.2077    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.5774   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.1197   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.7189   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    2.3791    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  1
  9 30  1  1
 11 31  1  0
 15 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END

  Mrv0541 07041311592D          

 24 26  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -5.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -4.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
  8 14  1  1  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 22  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060792

> <DATABASE_NAME>
hmdb

> <SMILES>
OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8PS/c15-3-4(16)8(22-5(3)9(17)23(19,20)21)14-1-11-2-6(14)12-10(18)13-7(2)24/h1,3-5,8-9,15-17H,(H2,19,20,21)(H2,12,13,18,24)/t3?,4?,5-,8+,9?/m0/s1

> <INCHI_KEY>
GRTRLPZIJODDLV-BQGLTYQTSA-N

> <FORMULA>
C10H13N4O8PS

> <MOLECULAR_WEIGHT>
380.271

> <EXACT_MASS>
380.019170614

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.85237337484323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}phosphonic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-2.2297056023722357

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.222432366051237

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2877286330016977

> <JCHEM_PKA_STRONGEST_BASIC>
0.1373780891428471

> <JCHEM_POLAR_SURFACE_AREA>
191.27999999999997

> <JCHEM_REFRACTIVITY>
78.8433

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylpurin-9-yl)oxolan-2-yl](hydroxy)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060792
     RDKit          3D
6-Thioxanthylic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.0545   -2.0978   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -0.9414    0.0018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6314   -0.6621    1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001    0.4051   -0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.4104   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.5572   -1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -0.3092    0.4196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2614   -0.5631    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.7119    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6574    0.7974    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    1.9123   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    1.7174   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.4526   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -0.2773   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    0.4528   -0.9289 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.5536    0.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -2.1035    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -3.4229    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.3889    0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.1211    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.4941   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.1154   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.9432   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.8234    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    0.3142    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.9787   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -2.3739    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.3287   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.1565    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.0999    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    2.8530   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.6088   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -4.2077    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.5774   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.1197   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.7189   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    2.3791    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  1
  9 30  1  1
 11 31  1  0
 15 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.454  -6.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -0.268  -7.970   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.861  -6.308   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.132  -9.997   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.825  -8.627   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.762  -8.305   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -3.293  -8.466   0.000  0.00  0.00           P+0
HETATM   24  S   UNK     0       2.530   1.777   0.000  0.00  0.00           S+0
CONECT    1   11   14                                                       
CONECT    2    6    7   11                                                  
CONECT    3    4    5   15                                                  
CONECT    4    3    8   16                                                  
CONECT    5    3    9   22                                                  
CONECT    6    2   12   14                                                  
CONECT    7    2   13   24                                                  
CONECT    8    4   14   22                                                  
CONECT    9    5   17   23                                                  
CONECT   10   12   13   18                                                  
CONECT   11    1    2                                                       
CONECT   12    6   10                                                       
CONECT   13    7   10                                                       
CONECT   14    1    6    8                                                  
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   23                                                            
CONECT   20   23                                                            
CONECT   21   23                                                            
CONECT   22    5    8                                                       
CONECT   23    9   19   20   21                                             
CONECT   24    7                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0060792
HETATM    1  O1  UNL     1      -5.054  -2.098  -0.525  1.00  0.00           O  
HETATM    2  P1  UNL     1      -4.210  -0.941   0.002  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.631  -0.662   1.604  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.600   0.405  -0.941  1.00  0.00           O  
HETATM    5  C1  UNL     1      -2.473  -1.410  -0.169  1.00  0.00           C  
HETATM    6  O4  UNL     1      -2.196  -1.557  -1.527  1.00  0.00           O  
HETATM    7  C2  UNL     1      -1.627  -0.309   0.420  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.261  -0.563   0.293  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.274   0.712   0.444  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.657   0.797   0.088  1.00  0.00           N  
HETATM   11  C4  UNL     1       2.217   1.912  -0.419  1.00  0.00           C  
HETATM   12  N2  UNL     1       3.506   1.717  -0.659  1.00  0.00           N  
HETATM   13  C5  UNL     1       3.778   0.453  -0.298  1.00  0.00           C  
HETATM   14  C6  UNL     1       4.938  -0.277  -0.327  1.00  0.00           C  
HETATM   15  S1  UNL     1       6.441   0.453  -0.929  1.00  0.00           S  
HETATM   16  N3  UNL     1       4.879  -1.554   0.115  1.00  0.00           N  
HETATM   17  C7  UNL     1       3.734  -2.104   0.572  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.806  -3.423   0.998  1.00  0.00           O  
HETATM   19  N4  UNL     1       2.582  -1.389   0.604  1.00  0.00           N  
HETATM   20  C8  UNL     1       2.631  -0.121   0.166  1.00  0.00           C  
HETATM   21  C9  UNL     1      -0.513   1.494  -0.590  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.028   1.115  -1.836  1.00  0.00           O  
HETATM   23  C10 UNL     1      -1.902   0.943  -0.400  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.732   1.823   0.281  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.636   0.314   1.816  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.285   0.979  -0.497  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.343  -2.374   0.362  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.955  -1.329  -2.106  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.925  -0.157   1.469  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.091   1.100   1.476  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.711   2.853  -0.616  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.743   1.609  -0.174  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.426  -4.208   0.527  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.445   2.577  -0.412  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.041   0.120  -1.856  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.326   0.719  -1.380  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.232   2.379   0.929  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   25
CONECT    4   26
CONECT    5    6    7   27
CONECT    6   28
CONECT    7    8   23   29
CONECT    8    9
CONECT    9   10   21   30
CONECT   10   11   20
CONECT   11   12   12   31
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   32
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   33
CONECT   19   20   20
CONECT   21   22   23   34
CONECT   22   35
CONECT   23   24   36
CONECT   24   37
END

HMDB0060792
     RDKit          3D
6-Thioxanthylic acid
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.0545   -2.0978   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -0.9414    0.0018 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6314   -0.6621    1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001    0.4051   -0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.4104   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.5572   -1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -0.3092    0.4196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2614   -0.5631    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.7119    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6574    0.7974    0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    1.9123   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    1.7174   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.4526   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -0.2773   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    0.4528   -0.9289 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.5536    0.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -2.1035    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -3.4229    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.3889    0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.1211    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.4941   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.1154   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.9432   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.8234    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    0.3142    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.9787   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -2.3739    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -1.3287   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.1565    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.0999    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    2.8530   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.6088   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -4.2077    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.5774   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.1197   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.7189   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    2.3791    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  1
  9 30  1  1
 11 31  1  0
 15 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Thioxanthylate	Generator

Chemical Formula

C₁₀H₁₃N₄O₈PS

Average Molecular Weight

380.271

Monoisotopic Molecular Weight

380.019170614

IUPAC Name

{[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}phosphonic acid

Traditional Name

[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylpurin-9-yl)oxolan-2-yl](hydroxy)methylphosphonic acid

CAS Registry Number

Not Available

SMILES

OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O

InChI Identifier

InChI=1S/C10H13N4O8PS/c15-3-4(16)8(22-5(3)9(17)23(19,20)21)14-1-11-2-6(14)12-10(18)13-7(2)24/h1,3-5,8-9,15-17H,(H2,19,20,21)(H2,12,13,18,24)/t3?,4?,5-,8+,9?/m0/s1

InChI Key

GRTRLPZIJODDLV-BQGLTYQTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-thiopurine
Imidazopyrimidine
Purine
Hydroxypyrimidine
N-substituted imidazole
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Azole
Imidazole
Organophosphonic acid
Organophosphonic acid derivative
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Arylthiol
Oxacycle
Azacycle
Alcohol
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Organopnictogen compound
Organosulfur compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060792)

Organ

Kidney (HMDB: HMDB0060792)
Liver (HMDB: HMDB0060792)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060792)

Cellular substructure

Cytoplasm (HMDB: HMDB0060792)

Source

Endogenous

Endogenous (HMDB: HMDB0060792)

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
Water Solubility	3.23 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	-2.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
pKa (Strongest Basic)	0.14	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.84 m³·mol⁻¹	ChemAxon
Polarizability	31.85 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	183.552	31661259
DarkChem	[M-H]-	181.563	31661259
DeepCCS	[M+H]+	170.214	30932474
DeepCCS	[M-H]-	167.856	30932474
DeepCCS	[M-2H]-	201.626	30932474
DeepCCS	[M+Na]+	176.853	30932474
AllCCS	[M+H]+	179.9	32859911
AllCCS	[M+H-H2O]+	177.2	32859911
AllCCS	[M+NH4]+	182.5	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	172.8	32859911
AllCCS	[M+Na-2H]-	172.5	32859911
AllCCS	[M+HCOO]-	172.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Thioxanthylic acid	OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O	4288.4	Standard polar	33892256
6-Thioxanthylic acid	OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O	2111.2	Standard non polar	33892256
6-Thioxanthylic acid	OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O	3668.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Thioxanthylic acid,1TMS,isomer #1	C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O	3728.0	Semi standard non polar	33892256
6-Thioxanthylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3721.1	Semi standard non polar	33892256
6-Thioxanthylic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	3729.0	Semi standard non polar	33892256
6-Thioxanthylic acid,1TMS,isomer #4	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N1	3567.0	Semi standard non polar	33892256
6-Thioxanthylic acid,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O	3723.1	Semi standard non polar	33892256
6-Thioxanthylic acid,1TMS,isomer #6	C[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](C(O)P(=O)(O)O)C(O)C1O	3627.9	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O)C2=N1	3579.3	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #10	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3579.4	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #11	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C	3702.6	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #12	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	3558.4	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #13	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	3580.8	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #14	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N1	3479.7	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #15	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O	3677.3	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O	3573.0	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #2	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3686.2	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #3	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O	3699.4	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #4	C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C	3703.3	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #5	C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O	3554.3	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #6	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	3677.1	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #7	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3565.1	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #8	C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3692.7	Semi standard non polar	33892256
6-Thioxanthylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3543.2	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3515.2	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #10	C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3636.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #11	C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C	3458.6	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #12	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3489.3	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #13	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C	3603.9	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #14	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	3450.4	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #15	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3504.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #16	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3369.9	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #17	C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3606.7	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #18	C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3436.3	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #19	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3514.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3505.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #20	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3383.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #21	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3616.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #22	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C	3452.3	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #23	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3506.7	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #24	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	3398.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #25	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O	3454.8	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	3521.4	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O)C2=N1	3398.3	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #5	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O	3622.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #6	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3621.9	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #7	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3432.1	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #8	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3634.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TMS,isomer #9	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O	3443.4	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3464.5	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #10	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3570.3	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #11	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3362.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #12	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3584.6	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #13	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3378.7	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #14	C[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3380.5	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #15	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3457.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #16	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3323.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #17	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3568.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #18	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C	3365.7	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #19	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3458.3	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #2	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3474.6	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #20	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3319.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #21	C[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3355.6	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #22	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3474.9	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #23	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3339.7	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #24	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3378.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #25	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3335.3	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3333.0	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #4	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3462.2	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3316.3	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #6	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3479.9	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #7	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	3345.7	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #8	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3575.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TMS,isomer #9	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O	3373.2	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3445.6	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3260.7	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4090.9	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #10	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3327.7	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #10	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	3420.1	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #10	C[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C)N=C(O)N=C21	4058.5	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #11	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3336.3	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #11	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3412.3	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #11	C[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4039.9	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #12	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3427.5	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #12	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3291.4	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #12	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4091.6	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #13	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3318.2	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #13	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3426.3	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #13	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4443.2	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #14	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3322.2	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #14	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3427.7	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #14	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4150.6	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #15	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3310.0	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #15	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3443.0	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #15	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4278.6	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #16	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3331.6	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #16	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3440.9	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #16	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4255.8	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3310.7	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3449.9	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4381.5	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3439.5	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3274.9	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #3	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4042.3	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3334.0	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3410.2	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	4285.1	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #5	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3425.7	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #5	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3292.1	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #5	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4045.7	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #6	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3322.1	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #6	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3416.4	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #6	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	4301.2	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #7	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3332.5	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #7	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3446.9	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #7	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	4201.6	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #8	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3538.3	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #8	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3300.8	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #8	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3973.7	Standard polar	33892256
6-Thioxanthylic acid,5TMS,isomer #9	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3331.1	Semi standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #9	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	3399.1	Standard non polar	33892256
6-Thioxanthylic acid,5TMS,isomer #9	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C	4167.3	Standard polar	33892256
6-Thioxanthylic acid,6TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3396.8	Semi standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3276.5	Standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #1	C[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3944.4	Standard polar	33892256
6-Thioxanthylic acid,6TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3313.6	Semi standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3361.2	Standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #2	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4048.2	Standard polar	33892256
6-Thioxanthylic acid,6TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3328.2	Semi standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3377.5	Standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #3	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3954.1	Standard polar	33892256
6-Thioxanthylic acid,6TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3324.1	Semi standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3386.3	Standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #4	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3974.4	Standard polar	33892256
6-Thioxanthylic acid,6TMS,isomer #5	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3317.3	Semi standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #5	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3370.8	Standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #5	C[Si](C)(C)OC1C(O[Si](C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3858.5	Standard polar	33892256
6-Thioxanthylic acid,6TMS,isomer #6	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3304.4	Semi standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #6	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3393.2	Standard non polar	33892256
6-Thioxanthylic acid,6TMS,isomer #6	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4057.5	Standard polar	33892256
6-Thioxanthylic acid,7TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3339.3	Semi standard non polar	33892256
6-Thioxanthylic acid,7TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3336.9	Standard non polar	33892256
6-Thioxanthylic acid,7TMS,isomer #1	C[Si](C)(C)OC1=NC(S[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3801.6	Standard polar	33892256
6-Thioxanthylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O	3994.9	Semi standard non polar	33892256
6-Thioxanthylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	3988.8	Semi standard non polar	33892256
6-Thioxanthylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	4000.9	Semi standard non polar	33892256
6-Thioxanthylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N1	3845.2	Semi standard non polar	33892256
6-Thioxanthylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O	3978.8	Semi standard non polar	33892256
6-Thioxanthylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)SC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](C(O)P(=O)(O)O)C(O)C1O	3888.1	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O)C2=N1	4021.1	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4018.0	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C	4162.2	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	4025.6	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4007.7	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O)C2=N1	3925.5	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O	4142.8	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(O)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O	4040.3	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	4156.9	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O	4164.6	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C(C)(C)C	4162.3	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O	4034.0	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	4159.6	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4007.9	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	4153.5	Semi standard non polar	33892256
6-Thioxanthylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4015.2	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4083.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4221.3	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O)O[Si](C)(C)C(C)(C)C	4087.2	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4058.7	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C	4200.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O	4053.7	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4069.4	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4008.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	4187.9	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4072.7	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4082.0	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4073.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4019.4	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4202.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C	4090.8	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4068.1	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4031.7	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C(O)[C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O	4086.7	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4091.2	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O)C2=N1	4026.1	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O	4199.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	4214.5	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4073.8	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	4220.9	Semi standard non polar	33892256
6-Thioxanthylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O	4079.4	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4147.7	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S)N=C(O)N=C21	4243.8	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4132.3	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4249.6	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	4133.6	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC([C@H]1O[C@@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)C(O)C1O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4144.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4137.2	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	4093.4	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4226.2	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C	4117.4	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4151.0	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4167.8	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4135.8	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)[C@@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C21	4134.2	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4163.4	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4147.9	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4147.6	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4127.4	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4138.2	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4167.5	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4131.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(S)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4170.2	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=NC(S[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	4127.8	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O[Si](C)(C)C(C)(C)C	4250.1	Semi standard non polar	33892256
6-Thioxanthylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)[C@H](N2C=NC3=C(S[Si](C)(C)C(C)(C)C)N=C(O)N=C32)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)P(=O)(O)O	4115.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioxanthylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ur-9543000000-71c840c7fbf8d13a6f3f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioxanthylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0udr-4446359000-358b73be5cd30da52f67	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Thioxanthylic acid 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 - 6-Thioxanthylic acid 10V, Positive-QTOF	splash10-014i-0904000000-aa60461d5c9379ab5ca2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Positive-QTOF	splash10-014i-1900000000-7d121df33661a66aa889	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Positive-QTOF	splash10-066r-3900000000-e0e20b10dff70f4eb26b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 10V, Negative-QTOF	splash10-00or-3639000000-15644758cdc842185499	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Negative-QTOF	splash10-015c-6901000000-2a02f2831f4ea80433a2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Negative-QTOF	splash10-014l-8900000000-02361f33fdd121043edf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 10V, Positive-QTOF	splash10-00lr-0409000000-f0235dd7a3b01ca60b92	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Positive-QTOF	splash10-014i-0915000000-df8aa9c47c194467ee22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Positive-QTOF	splash10-014r-1900000000-4a97c0a8e6afa5785aa9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 10V, Negative-QTOF	splash10-004i-0019000000-f6664803e2a9eb7f04fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 20V, Negative-QTOF	splash10-02di-6649000000-fdaa73bd6d18afb45c40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Thioxanthylic acid 40V, Negative-QTOF	splash10-02w9-7913000000-534da5f27cb9e74095ed	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769952

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

Not Available

Showing metabocard for 6-Thioxanthylic acid (HMDB0060792)

MOL for HMDB0060792 (6-Thioxanthylic acid)

3D MOL for HMDB0060792 (6-Thioxanthylic acid)

3D SDF for HMDB0060792 (6-Thioxanthylic acid)

3D-SDF for HMDB0060792 (6-Thioxanthylic acid)

PDB for HMDB0060792 (6-Thioxanthylic acid)

3D PDB for HMDB0060792 (6-Thioxanthylic acid)

SMILES for HMDB0060792 (6-Thioxanthylic acid)

INCHI for HMDB0060792 (6-Thioxanthylic acid)

Structure for HMDB0060792 (6-Thioxanthylic acid)

3D Structure for HMDB0060792 (6-Thioxanthylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra