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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:26:59 UTC

Update Date

2021-09-26 22:59:34 UTC

HMDB ID

HMDB0248985

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-

Description

Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-, also known as 5-hydroxy-4,6-dimethylpyrimidine or 5-hydroxysulfadimidine, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonamide, 4-amino-n-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- 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

HMDB0248985
     RDKit          3D
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.9935   -2.0854   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.6558   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.1319    0.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.1515    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.6837    1.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.6616    2.4266 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5284    1.4502    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.5408    3.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    0.0134    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.2160    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -1.6966   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.9670   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -1.4551   -1.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.2658   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    0.7382    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.9705    0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.5436   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    2.4314   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.1982   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -0.2944   -2.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.5914   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -2.2447   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -2.5255   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    2.6916    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -1.8210    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.6690   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -2.4575   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.7693   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    0.8231   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    1.7067    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    2.1992   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    2.3474   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    3.4956   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -1.2501   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
 20 34  1  0
M  END


  Mrv1652309112105272D          

 20 21  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248985

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-7-11(17)8(2)15-12(14-7)16-20(18,19)10-5-3-9(13)4-6-10/h3-6,17H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
KDJUDADCYOYHLJ-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O3S

> <MOLECULAR_WEIGHT>
294.33

> <EXACT_MASS>
294.078661501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.906383222831188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.3464358243333332

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.853401547587783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.060537853345935

> <JCHEM_PKA_STRONGEST_BASIC>
1.9696399473371997

> <JCHEM_POLAR_SURFACE_AREA>
118.2

> <JCHEM_REFRACTIVITY>
75.36480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248985
     RDKit          3D
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.9935   -2.0854   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.6558   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.1319    0.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.1515    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.6837    1.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.6616    2.4266 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5284    1.4502    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.5408    3.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    0.0134    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.2160    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -1.6966   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.9670   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -1.4551   -1.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.2658   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    0.7382    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.9705    0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.5436   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    2.4314   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.1982   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -0.2944   -2.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.5914   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -2.2447   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -2.5255   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    2.6916    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -1.8210    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.6690   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -2.4575   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.7693   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    0.8231   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    1.7067    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    2.1992   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    2.3474   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    3.4956   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -1.2501   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       0.000  -6.160   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -0.770  -7.494   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.770  -4.826   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    4                                                            
CONECT   20    3                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0248985
HETATM    1  C1  UNL     1      -1.994  -2.085  -1.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.036  -0.656  -0.617  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.213  -0.132   0.308  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.239   1.151   0.680  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.349   1.684   1.670  1.00  0.00           N  
HETATM    6  S1  UNL     1       0.809   0.662   2.427  1.00  0.00           S  
HETATM    7  O1  UNL     1       1.528   1.450   3.478  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.114  -0.541   3.048  1.00  0.00           O  
HETATM    9  C4  UNL     1       1.923   0.013   1.245  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.750  -1.216   0.649  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.661  -1.697  -0.297  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.765  -0.967  -0.672  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.699  -1.455  -1.639  1.00  0.00           N  
HETATM   14  C8  UNL     1       3.949   0.266  -0.082  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.050   0.738   0.850  1.00  0.00           C  
HETATM   16  N4  UNL     1      -2.153   1.970   0.085  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.019   1.544  -0.850  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.015   2.431  -1.501  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.940   0.198  -1.192  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.812  -0.294  -2.153  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.812  -2.591  -0.439  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.062  -2.245  -2.094  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.048  -2.526  -0.597  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.403   2.692   1.932  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.898  -1.821   0.921  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.512  -2.669  -0.759  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.962  -2.458  -1.726  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.138  -0.769  -2.290  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.825   0.823  -0.392  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.203   1.707   1.308  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.189   2.199  -2.552  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.995   2.347  -0.956  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.697   3.496  -1.354  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.808  -1.250  -2.445  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   19
CONECT    3    4
CONECT    4    5   16   16
CONECT    5    6   24
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   10   15
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   14
CONECT   13   27   28
CONECT   14   15   15   29
CONECT   15   30
CONECT   16   17
CONECT   17   18   19   19
CONECT   18   31   32   33
CONECT   19   20
CONECT   20   34
END

HMDB0248985
     RDKit          3D
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-
 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.9935   -2.0854   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.6558   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.1319    0.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.1515    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.6837    1.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.6616    2.4266 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5284    1.4502    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.5408    3.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    0.0134    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.2160    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -1.6966   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.9670   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -1.4551   -1.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.2658   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    0.7382    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.9705    0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    1.5436   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    2.4314   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.1982   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -0.2944   -2.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.5914   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -2.2447   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -2.5255   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    2.6916    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -1.8210    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -2.6690   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -2.4575   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.7693   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    0.8231   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    1.7067    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    2.1992   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954    2.3474   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    3.4956   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -1.2501   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-4,6-dimethylpyrimidine	HMDB
5-Hydroxysulfadimidine	HMDB

Chemical Formula

C₁₂H₁₄N₄O₃S

Average Molecular Weight

294.33

Monoisotopic Molecular Weight

294.078661501

IUPAC Name

4-amino-N-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide

Traditional Name

4-amino-N-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O

InChI Identifier

InChI=1S/C12H14N4O3S/c1-7-11(17)8(2)15-12(14-7)16-20(18,19)10-5-3-9(13)4-6-10/h3-6,17H,13H2,1-2H3,(H,14,15,16)

InChI Key

KDJUDADCYOYHLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Hydroxypyrimidine
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Primary amine
Organosulfur compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.09	ALOGPS
logP	0.35	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.36 m³·mol⁻¹	ChemAxon
Polarizability	28.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	162.956	30932474
DeepCCS	[M-H]-	160.598	30932474
DeepCCS	[M-2H]-	194.114	30932474
DeepCCS	[M+Na]+	169.341	30932474
AllCCS	[M+H]+	168.9	32859911
AllCCS	[M+H-H2O]+	165.7	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	162.7	32859911
AllCCS	[M+Na-2H]-	162.7	32859911
AllCCS	[M+HCOO]-	162.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6478 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	637.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	82.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	266.2 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	359.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	193.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	675.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	137.3 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	999.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	417.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	319.7 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	337.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-	CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O	4544.6	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-	CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O	2882.6	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-	CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O	2843.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #1	CC1=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	3068.0	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #1	CC1=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	2778.4	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #1	CC1=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	3703.3	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #2	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O[Si](C)(C)C	2757.1	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #2	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O[Si](C)(C)C	2774.7	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #2	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O[Si](C)(C)C	3955.0	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #3	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O	2917.9	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #3	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O	2852.0	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #3	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O	3815.1	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #4	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O	2952.6	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #4	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O	2862.1	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TMS,isomer #4	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O	3861.2	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	2895.4	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	2882.5	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	3475.9	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #2	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	2874.0	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #2	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	2865.2	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #2	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	3476.3	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #3	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O	2812.1	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #3	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O	2980.3	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TMS,isomer #3	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O	3606.3	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	2808.3	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	3016.2	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C	3328.2	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #1	CC1=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3501.5	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #1	CC1=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3244.6	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #1	CC1=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3778.2	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #2	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3169.3	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #2	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3254.0	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #2	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3955.8	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3347.3	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3323.8	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3835.9	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #4	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3434.9	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #4	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3305.2	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,2TBDMS,isomer #4	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3832.0	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3469.4	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3599.6	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3660.7	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #2	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3510.3	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #2	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3510.8	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #2	CC1=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3644.7	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3467.4	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3679.8	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,3TBDMS,isomer #3	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O	3707.1	Standard polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,4TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3601.9	Semi standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,4TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3947.9	Standard non polar	33892256
Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-,4TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=C1O[Si](C)(C)C(C)(C)C	3553.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-4930000000-e95c5f0ea06133f94b25	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- 10V, Positive-QTOF	splash10-0002-0190000000-251c316a794918051ae6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- 20V, Positive-QTOF	splash10-052g-5950000000-67d8ded4f72cbc79c46d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- 40V, Positive-QTOF	splash10-014l-9100000000-50aac4563ad8fbc358f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- 10V, Negative-QTOF	splash10-0006-0290000000-3ff4c60c7ebc8f3811b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- 20V, Negative-QTOF	splash10-05g3-1910000000-f43f6091dac591210772	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- 40V, Negative-QTOF	splash10-00di-6900000000-1c449092a6310a5cf7df	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

142793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162642

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 Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)- (HMDB0248985)

MOL for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

3D MOL for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

3D SDF for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

3D-SDF for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

PDB for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

3D PDB for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

SMILES for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

INCHI for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

Structure for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

3D Structure for HMDB0248985 (Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra