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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:41:02 UTC

Update Date

2021-09-26 23:06:26 UTC

HMDB ID

HMDB0253297

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxytriamterene sulfate

Description

[4-(4-amino-2,7-diimino-1,2,3,7-tetrahydropteridin-6-yl)phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on [4-(4-amino-2,7-diimino-1,2,3,7-tetrahydropteridin-6-yl)phenyl]oxidanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxytriamterene sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxytriamterene sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253297
     RDKit          3D
Hydroxytriamterene sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.6745    1.2497    0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.8317    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.4267    0.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -0.8385    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -2.1567    1.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.0016    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.3641    0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    0.4872   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    0.0947   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -1.1116   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4918   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.6118   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -0.9799   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.8361    0.7064 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8334   -2.6855    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -2.6978    1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.7313    1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.6006    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.9210    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    1.7630   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    2.6259   -1.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.1408   -0.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.2876   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.6242   -0.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4370    0.5458    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    2.2487    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -2.4460    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -2.8760    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.7923   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -2.4098   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    0.0345    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.2706    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.8665    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    3.6331   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    2.2287   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23  6  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 21 34  1  0
 21 35  1  0
M  END


  Mrv1533004231514572D          

 24 26  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253297

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)

> <INCHI_KEY>
UGLZTFAGJYBEIZ-UHFFFAOYSA-N

> <FORMULA>
C12H11N7O4S

> <MOLECULAR_WEIGHT>
349.33

> <EXACT_MASS>
349.059323036

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.61052801546263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(triaminopteridin-6-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-2.658718462494263

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.876348637229597

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0365661759804157

> <JCHEM_PKA_STRONGEST_BASIC>
1.856523265681267

> <JCHEM_POLAR_SURFACE_AREA>
193.21999999999997

> <JCHEM_REFRACTIVITY>
87.09859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(triaminopteridin-6-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253297
     RDKit          3D
Hydroxytriamterene sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.6745    1.2497    0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.8317    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.4267    0.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -0.8385    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -2.1567    1.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.0016    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.3641    0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    0.4872   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    0.0947   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -1.1116   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4918   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.6118   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -0.9799   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.8361    0.7064 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8334   -2.6855    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -2.6978    1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.7313    1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.6006    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.9210    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    1.7630   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    2.6259   -1.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.1408   -0.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.2876   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.6242   -0.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4370    0.5458    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    2.2487    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -2.4460    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -2.8760    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.7923   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -2.4098   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    0.0345    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.2706    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.8665    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    3.6331   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    2.2287   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23  6  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 21 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      12.003   3.850   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.543   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.463   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12    2                                                       
CONECT   14    8   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   17   24                                                       
CONECT   24   23   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0253297
HETATM    1  N1  UNL     1      -6.674   1.250   0.367  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.319   0.832   0.312  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.968  -0.427   0.710  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.692  -0.839   0.665  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.399  -2.157   1.092  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.699   0.002   0.215  1.00  0.00           C  
HETATM    7  N4  UNL     1      -1.411  -0.364   0.151  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.452   0.487  -0.298  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.939   0.095  -0.373  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.310  -1.112  -0.914  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.654  -1.492  -0.979  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.615  -0.612  -0.480  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.952  -0.980  -0.540  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.733  -1.836   0.706  1.00  0.00           S  
HETATM   15  O2  UNL     1       6.833  -2.686   0.125  1.00  0.00           O  
HETATM   16  O3  UNL     1       4.803  -2.698   1.473  1.00  0.00           O  
HETATM   17  O4  UNL     1       6.420  -0.731   1.758  1.00  0.00           O  
HETATM   18  C9  UNL     1       3.258   0.601   0.065  1.00  0.00           C  
HETATM   19  C10 UNL     1       1.921   0.921   0.103  1.00  0.00           C  
HETATM   20  C11 UNL     1      -0.828   1.763  -0.698  1.00  0.00           C  
HETATM   21  N5  UNL     1       0.205   2.626  -1.169  1.00  0.00           N  
HETATM   22  N6  UNL     1      -2.098   2.141  -0.642  1.00  0.00           N  
HETATM   23  C12 UNL     1      -3.034   1.288  -0.195  1.00  0.00           C  
HETATM   24  N7  UNL     1      -4.341   1.624  -0.119  1.00  0.00           N  
HETATM   25  H1  UNL     1      -7.437   0.546   0.301  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.946   2.249   0.472  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.589  -2.446   2.090  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.989  -2.876   0.437  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.580  -1.792  -1.299  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.995  -2.410  -1.386  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.834   0.034   1.264  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.006   1.271   0.447  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.641   1.867   0.533  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.219   3.633  -0.939  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.957   2.229  -1.756  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3   24
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   27   28
CONECT    6    7   23
CONECT    7    8    8
CONECT    8    9   20
CONECT    9   10   10   19
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   31
CONECT   18   19   19   32
CONECT   19   33
CONECT   20   21   22   22
CONECT   21   34   35
CONECT   22   23
CONECT   23   24   24
END

HMDB0253297
     RDKit          3D
Hydroxytriamterene sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.6745    1.2497    0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.8317    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.4267    0.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -0.8385    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -2.1567    1.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.0016    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.3641    0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    0.4872   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    0.0947   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -1.1116   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4918   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.6118   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -0.9799   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.8361    0.7064 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8334   -2.6855    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -2.6978    1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.7313    1.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.6006    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.9210    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    1.7630   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    2.6259   -1.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.1408   -0.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    1.2876   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.6242   -0.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4370    0.5458    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455    2.2487    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -2.4460    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -2.8760    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.7923   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -2.4098   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    0.0345    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.2706    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.8665    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    3.6331   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    2.2287   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23  6  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 21 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[4-(4-Amino-2,7-diimino-1,2,3,7-tetrahydropteridin-6-yl)phenyl]oxidanesulfonate	Generator
[4-(4-Amino-2,7-diimino-1,2,3,7-tetrahydropteridin-6-yl)phenyl]oxidanesulphonate	Generator
[4-(4-Amino-2,7-diimino-1,2,3,7-tetrahydropteridin-6-yl)phenyl]oxidanesulphonic acid	Generator
Hydroxytriamterene sulfuric acid	Generator
Hydroxytriamterene sulphate	Generator
Hydroxytriamterene sulphuric acid	Generator
Hydroxytriamterene sulfate ester	MeSH
Hydroxytriamterene sulfuric acid ester	MeSH

Chemical Formula

C₁₂H₁₁N₇O₄S

Average Molecular Weight

349.33

Monoisotopic Molecular Weight

349.059323036

IUPAC Name

[4-(triaminopteridin-6-yl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(triaminopteridin-6-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)

InChI Key

UGLZTFAGJYBEIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Pteridine
Phenoxy compound
Aminopyrazine
Aminopyrimidine
Monocyclic benzene moiety
Pyrazine
Pyrimidine
Sulfuric acid monoester
Imidolactam
Benzenoid
Sulfuric acid ester
Sulfate-ester
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.67	ALOGPS
logP	-2.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	1.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.1 m³·mol⁻¹	ChemAxon
Polarizability	32.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.667	30932474
DeepCCS	[M-H]-	178.309	30932474
DeepCCS	[M-2H]-	212.32	30932474
DeepCCS	[M+Na]+	187.548	30932474
AllCCS	[M+H]+	178.1	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.3	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.1	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0787 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	518.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	63.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	331.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	322.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	659.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	626.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	72.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	705.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	414.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	262.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	133.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytriamterene sulfate	NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=C(OS(O)(=O)=O)C=C1	5305.6	Standard polar	33892256
Hydroxytriamterene sulfate	NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=C(OS(O)(=O)=O)C=C1	3325.4	Standard non polar	33892256
Hydroxytriamterene sulfate	NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=C(OS(O)(=O)=O)C=C1	3650.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxytriamterene sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N)C=C1	3869.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N)C=C1	3402.7	Standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N)C=C1	6663.9	Standard polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3915.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3397.1	Standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	6677.5	Standard polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3924.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3404.7	Standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	6558.5	Standard polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #4	C[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3931.5	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #4	C[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3416.7	Standard non polar	33892256
Hydroxytriamterene sulfate,1TMS,isomer #4	C[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	6553.7	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3822.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3457.3	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	6082.5	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	3802.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	3458.6	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	6199.4	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #3	C[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3841.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #3	C[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3470.1	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #3	C[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	6086.4	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3828.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3473.3	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	6174.3	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	3794.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	3462.8	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	6163.9	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #6	C[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C	3705.5	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #6	C[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C	3554.1	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #6	C[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C	6372.8	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3821.6	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3487.4	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5949.7	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12)[Si](C)(C)C	3724.4	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12)[Si](C)(C)C	3561.9	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12)[Si](C)(C)C	6272.5	Standard polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #9	C[Si](C)(C)N(C1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	3743.6	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #9	C[Si](C)(C)N(C1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	3557.9	Standard non polar	33892256
Hydroxytriamterene sulfate,2TMS,isomer #9	C[Si](C)(C)N(C1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	6218.9	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	3680.2	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	3515.9	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	5766.1	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #10	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3614.4	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #10	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3607.7	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #10	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5811.4	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3646.2	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3591.9	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	5760.2	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #12	C[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3666.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #12	C[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3608.6	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #12	C[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	5524.5	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3655.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3630.6	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5606.1	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3696.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3519.1	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	5557.1	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C3N=C2N)C=C1	3645.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C3N=C2N)C=C1	3618.3	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C3N=C2N)C=C1	5852.6	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	3664.2	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	3508.2	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	5759.6	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N)C=C1	3601.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N)C=C1	3628.0	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N)C=C1	5935.9	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3659.5	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3621.8	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	5799.0	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	3739.6	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	3517.1	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	5717.7	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3632.2	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3616.2	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	5778.9	Standard polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3652.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3619.3	Standard non polar	33892256
Hydroxytriamterene sulfate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	5804.6	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	3654.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	3567.9	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	5272.2	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #10	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3665.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #10	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3641.9	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #10	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	5230.6	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #11	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C	3570.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #11	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C	3769.4	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #11	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C	5445.7	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #12	C[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1)[Si](C)(C)C	3563.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #12	C[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1)[Si](C)(C)C	3749.6	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #12	C[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1)[Si](C)(C)C	5441.6	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #13	C[Si](C)(C)N(C1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	3590.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #13	C[Si](C)(C)N(C1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	3763.3	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #13	C[Si](C)(C)N(C1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C	5225.3	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3577.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3666.7	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	5436.3	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	3588.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	3663.5	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N)=NC2=N1	5468.2	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3610.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3658.0	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	5206.1	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #5	C[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3599.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #5	C[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3671.0	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #5	C[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	5289.1	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3565.6	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3661.4	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	5472.6	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3584.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3648.1	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	5424.3	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #8	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3634.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #8	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3652.7	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #8	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5272.0	Standard polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	3645.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	3663.7	Standard non polar	33892256
Hydroxytriamterene sulfate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C)=NC2=N1	5276.1	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #1	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3642.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #1	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3727.4	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #1	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	4914.3	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	3648.4	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	3729.3	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N[Si](C)(C)C)=NC2=N1	4917.4	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3661.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3716.8	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	4875.5	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N)C=C1	3576.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N)C=C1	3825.3	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N)C=C1	5164.0	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3584.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3813.4	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	4967.2	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3564.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3812.6	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	5163.5	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3649.4	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3796.2	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	4813.3	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #8	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3645.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #8	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3808.4	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #8	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4864.6	Standard polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3662.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3799.6	Standard non polar	33892256
Hydroxytriamterene sulfate,5TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	4826.0	Standard polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3687.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	3884.8	Standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)N=C12	4575.9	Standard polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3691.4	Semi standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3894.8	Standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #2	C[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	4616.6	Standard polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3698.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	3885.2	Standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1	4582.3	Standard polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #4	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1)[Si](C)(C)C	3699.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #4	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1)[Si](C)(C)C	3954.6	Standard non polar	33892256
Hydroxytriamterene sulfate,6TMS,isomer #4	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=N1)[Si](C)(C)C	4464.6	Standard polar	33892256
Hydroxytriamterene sulfate,7TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3741.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,7TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	4040.9	Standard non polar	33892256
Hydroxytriamterene sulfate,7TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	4297.0	Standard polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N)C=C1	4130.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N)C=C1	3647.1	Standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N)C=C1	6520.8	Standard polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	4108.2	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3616.5	Standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	6518.6	Standard polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	4146.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	3618.2	Standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	6427.1	Standard polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4153.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3633.7	Standard non polar	33892256
Hydroxytriamterene sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	6428.9	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	4246.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	3919.9	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	5932.4	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	4202.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	3938.1	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	6010.4	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4256.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3941.5	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5939.2	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	4202.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	3943.5	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	5945.9	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4161.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	3934.7	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	5940.5	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C(C)(C)C	4128.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C(C)(C)C	3965.9	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C(C)(C)C	6091.2	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4204.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	3941.1	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5766.2	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12)[Si](C)(C)C(C)(C)C	4165.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12)[Si](C)(C)C(C)(C)C	3960.6	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12)[Si](C)(C)C(C)(C)C	6035.9	Standard polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4162.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	3958.7	Standard non polar	33892256
Hydroxytriamterene sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC2=NC(N)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	5979.8	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	4210.1	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	4238.2	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	5622.1	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4188.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4260.1	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5618.4	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	4170.2	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	4256.9	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	5577.8	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	4195.4	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	4255.3	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	5391.4	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4191.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4273.7	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5474.1	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4206.6	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4231.8	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5463.5	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C3N=C2N)C=C1	4152.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C3N=C2N)C=C1	4246.6	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C3N=C2N)C=C1	5728.9	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4181.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4238.7	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	5617.2	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N=C2N)C=C1	4134.6	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N=C2N)C=C1	4269.6	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N=C2N)C=C1	5753.6	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4147.5	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4259.6	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=NC3=C(N)N=C(N)N=C3N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5667.7	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4259.2	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4255.8	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	5497.0	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	4206.6	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	4266.4	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O)C=C3)N=C12	5580.6	Standard polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	4185.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	4277.8	Standard non polar	33892256
Hydroxytriamterene sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1	5619.9	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4344.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4563.0	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	5212.5	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	4356.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	4579.3	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	5122.0	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C(C)(C)C	4292.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C(C)(C)C	4597.7	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N)=NC2=N1)[Si](C)(C)C(C)(C)C	5306.6	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1)[Si](C)(C)C(C)(C)C	4270.0	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1)[Si](C)(C)C(C)(C)C	4584.9	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1)[Si](C)(C)C(C)(C)C	5307.7	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4265.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4592.2	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C	5156.4	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	4285.3	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	4576.9	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC(N)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	5335.2	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	4275.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	4582.5	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N)=NC2=N1	5378.1	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	4271.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	4565.5	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	5170.3	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4270.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4576.0	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5248.4	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4275.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4580.0	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N)=C2N=C1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	5375.0	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	4265.8	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	4575.0	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=N1	5337.7	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4354.9	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	4578.6	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=C2N=C1C1=CC=C(OS(=O)(=O)O)C=C1	5144.7	Standard polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4341.7	Semi standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	4593.7	Standard non polar	33892256
Hydroxytriamterene sulfate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(N[Si](C)(C)C(C)(C)C)=NC2=N1	5158.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytriamterene sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0api-1098000000-144c718afc5eda41c30f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytriamterene sulfate 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 - Hydroxytriamterene sulfate 10V, Positive-QTOF	splash10-0udi-0009000000-466ae7da17451774c439	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytriamterene sulfate 20V, Positive-QTOF	splash10-001i-0009000000-51e4a0b806c9fe46b317	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytriamterene sulfate 40V, Positive-QTOF	splash10-004i-0090000000-f595599fdc447904fd41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytriamterene sulfate 10V, Negative-QTOF	splash10-0002-0009000000-758c512757f1299d87cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytriamterene sulfate 20V, Negative-QTOF	splash10-052b-0009000000-107c2c7e7e21211ccf79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxytriamterene sulfate 40V, Negative-QTOF	splash10-052f-9334000000-bc2ab0d47dfc26e09357	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

143050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Hydroxytriamterene sulfate (HMDB0253297)

MOL for HMDB0253297 (Hydroxytriamterene sulfate)

3D MOL for HMDB0253297 (Hydroxytriamterene sulfate)

3D SDF for HMDB0253297 (Hydroxytriamterene sulfate)

3D-SDF for HMDB0253297 (Hydroxytriamterene sulfate)

PDB for HMDB0253297 (Hydroxytriamterene sulfate)

3D PDB for HMDB0253297 (Hydroxytriamterene sulfate)

SMILES for HMDB0253297 (Hydroxytriamterene sulfate)

INCHI for HMDB0253297 (Hydroxytriamterene sulfate)

Structure for HMDB0253297 (Hydroxytriamterene sulfate)

3D Structure for HMDB0253297 (Hydroxytriamterene sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra