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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:48:06 UTC

Update Date

2021-09-26 23:18:12 UTC

HMDB ID

HMDB0260207

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

Description

(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on (S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-5-(4-hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1h-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1h,3h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione 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


  Mrv1652309122101492D          

 35 38  0  0  0  0            999 V2000
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M  END

HMDB0260207
     RDKit          3D
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3...
 59 62  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122101492D          

 35 38  0  0  0  0            999 V2000
   -0.7234    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0260207

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1C2=C(C(C(=O)N3CC(C)(O)CO3)=C(CC3=C(C)NN=C3C(F)(F)F)S2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)

> <INCHI_KEY>
PRNXOFBDXNTIFG-UHFFFAOYSA-N

> <FORMULA>
C21H24F3N5O5S

> <MOLECULAR_WEIGHT>
515.51

> <EXACT_MASS>
515.145024556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.7898494332807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl)-3-methyl-6-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.474000323666668

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.553511459681562

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.672938571058726

> <JCHEM_PKA_STRONGEST_BASIC>
0.9356172778219928

> <JCHEM_POLAR_SURFACE_AREA>
119.07000000000001

> <JCHEM_REFRACTIVITY>
120.18959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-{[3-methyl-5-(trifluoromethyl)-2H-pyrazol-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260207
     RDKit          3D
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.2880   -2.1074   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -3.2433   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -4.5134   -2.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -5.3099   -1.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -4.6652   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -5.2568    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -4.7777    1.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -5.1712    2.0650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -6.6306    0.5864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -3.3151   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -2.3029    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.3613    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.7135    0.6258 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.2990    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4211   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -0.1291   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    0.6336   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.6079   -1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.4310    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    2.2265   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    3.3733    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    4.6756    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    3.5775    1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    2.9407    1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.6083    1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    1.6790   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.4734   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    2.0497   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.3359   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    1.3016   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    1.6876   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.1089   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.7957    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -1.0422    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.4841    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.3754   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.6823   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -2.5561   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -4.7661   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -2.7895    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -1.6453    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    1.6207    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    2.6486   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    4.8676    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    4.6579   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    5.5116    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    3.6097    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    3.5789    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    3.0257    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.0455   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    3.7785   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.2020   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -1.7962    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.1458    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.6166    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -1.7314    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -1.4232    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -0.3393   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.3076    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 10  2  2  0
 16 12  2  0
 25 19  1  0
 32 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
 11 40  1  0
 11 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 33 53  1  0
 34 54  1  0
 34 55  1  0
 34 56  1  0
 35 57  1  0
 35 58  1  0
 35 59  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.350   1.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.857   1.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.015   0.192   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.335   1.698   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -4.001   2.468   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.045  -0.953   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0      -7.076  -2.097   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -4.901  -1.983   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -7.190   0.078   0.000  0.00  0.00           F+0
HETATM   11  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   17  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.197   2.547   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.287  -5.158   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.250  -4.334   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.876  -5.740   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.408  -5.579   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.728  -4.073   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.395  -3.303   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.744  -7.082   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.868  -6.071   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34   35                                             
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   31                                                            
CONECT   35   31                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0260207
HETATM    1  C1  UNL     1      -3.288  -2.107  -2.159  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.557  -3.243  -1.539  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.565  -4.513  -2.046  1.00  0.00           N  
HETATM    4  N2  UNL     1      -1.896  -5.310  -1.299  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.388  -4.665  -0.246  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.582  -5.257   0.843  1.00  0.00           C  
HETATM    7  F1  UNL     1       0.667  -4.778   1.000  1.00  0.00           F  
HETATM    8  F2  UNL     1      -1.248  -5.171   2.065  1.00  0.00           F  
HETATM    9  F3  UNL     1      -0.465  -6.631   0.586  1.00  0.00           F  
HETATM   10  C5  UNL     1      -1.812  -3.315  -0.393  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.451  -2.303   0.582  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.351  -1.361   0.285  1.00  0.00           C  
HETATM   13  S1  UNL     1       1.329  -1.714   0.626  1.00  0.00           S  
HETATM   14  C8  UNL     1       2.039  -0.299   0.040  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.990   0.421  -0.405  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.259  -0.129  -0.279  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.477   0.634  -0.730  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.913   0.608  -1.881  1.00  0.00           O  
HETATM   19  N3  UNL     1      -2.167   1.431   0.243  1.00  0.00           N  
HETATM   20  C12 UNL     1      -3.363   2.226  -0.013  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.231   3.373   0.954  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.893   4.676   0.254  1.00  0.00           C  
HETATM   23  O2  UNL     1      -4.426   3.577   1.652  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.108   2.941   1.848  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.885   1.608   1.542  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.342   1.679  -0.959  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.500   2.473  -1.419  1.00  0.00           O  
HETATM   28  N4  UNL     1       2.621   2.050  -1.000  1.00  0.00           N  
HETATM   29  C17 UNL     1       2.990   3.336  -1.566  1.00  0.00           C  
HETATM   30  C18 UNL     1       3.634   1.302  -0.544  1.00  0.00           C  
HETATM   31  O5  UNL     1       4.814   1.688  -0.602  1.00  0.00           O  
HETATM   32  N5  UNL     1       3.349   0.109  -0.016  1.00  0.00           N  
HETATM   33  C19 UNL     1       4.323  -0.796   0.495  1.00  0.00           C  
HETATM   34  C20 UNL     1       4.261  -1.042   1.974  1.00  0.00           C  
HETATM   35  C21 UNL     1       5.729  -0.484   0.103  1.00  0.00           C  
HETATM   36  H1  UNL     1      -3.667  -1.375  -1.426  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.761  -1.682  -3.019  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.240  -2.556  -2.596  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.061  -4.766  -2.930  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.208  -2.790   1.559  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.354  -1.645   0.755  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.284   1.621   0.152  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.324   2.649  -1.033  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.783   4.868   0.311  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.226   4.658  -0.805  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.371   5.512   0.816  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.141   3.610   0.953  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.197   3.579   1.667  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.403   3.026   2.937  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.158   4.045  -1.598  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.854   3.778  -1.053  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.335   3.202  -2.631  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.084  -1.796   0.023  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.439  -0.146   2.596  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.355  -1.617   2.285  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.130  -1.731   2.196  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.323  -1.423   0.320  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.873  -0.339  -0.990  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.208   0.308   0.716  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   10   10
CONECT    3    4   39
CONECT    4    5    5
CONECT    5    6   10
CONECT    6    7    8    9
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   16   16
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   26
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   25
CONECT   20   21   42   43
CONECT   21   22   23   24
CONECT   22   44   45   46
CONECT   23   47
CONECT   24   25   48   49
CONECT   26   27   27   28
CONECT   28   29   30
CONECT   29   50   51   52
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   35   53
CONECT   34   54   55   56
CONECT   35   57   58   59
END

HMDB0260207
     RDKit          3D
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3...
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.2880   -2.1074   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -3.2433   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -4.5134   -2.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -5.3099   -1.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -4.6652   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -5.2568    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -4.7777    1.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -5.1712    2.0650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -6.6306    0.5864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -3.3151   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -2.3029    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.3613    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.7135    0.6258 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.2990    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4211   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -0.1291   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    0.6336   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.6079   -1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.4310    0.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    2.2265   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    3.3733    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    4.6756    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    3.5775    1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    2.9407    1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.6083    1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    1.6790   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.4734   -1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    2.0497   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.3359   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    1.3016   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    1.6876   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.1089   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.7957    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -1.0422    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.4841    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.3754   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.6823   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -2.5561   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -4.7661   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -2.7895    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -1.6453    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836    1.6207    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    2.6486   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    4.8676    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    4.6579   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    5.5116    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    3.6097    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    3.5789    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    3.0257    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.0455   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    3.7785   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.2020   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -1.7962    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.1458    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.6166    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -1.7314    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -1.4232    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -0.3393   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.3076    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 10  2  2  0
 16 12  2  0
 25 19  1  0
 32 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
 11 40  1  0
 11 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 33 53  1  0
 34 54  1  0
 34 55  1  0
 34 56  1  0
 35 57  1  0
 35 58  1  0
 35 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄F₃N₅O₅S

Average Molecular Weight

515.51

Monoisotopic Molecular Weight

515.145024556

IUPAC Name

5-(4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl)-3-methyl-6-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione

Traditional Name

5-(4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-{[3-methyl-5-(trifluoromethyl)-2H-pyrazol-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

CC(C)N1C2=C(C(C(=O)N3CC(C)(O)CO3)=C(CC3=C(C)NN=C3C(F)(F)F)S2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)

InChI Key

PRNXOFBDXNTIFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyrimidines

Sub Class

Not Available

Direct Parent

Thienopyrimidines

Alternative Parents

Substituents

Thienopyrimidine
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
Pyrimidone
Pyrimidine
Azole
Isoxazolidine
Pyrazole
Tertiary alcohol
Heteroaromatic compound
Thiophene
Vinylogous amide
Urea
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Alkyl fluoride
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	2.15	ALOGPS
logP	2.47	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.19 m³·mol⁻¹	ChemAxon
Polarizability	47.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	208.788	32859911
AllCCS	[M+H-H2O]+	207.003	32859911
AllCCS	[M+Na]+	210.877	32859911
AllCCS	[M+NH4]+	210.415	32859911
AllCCS	[M-H]-	214.333	32859911
AllCCS	[M+Na-2H]-	215.116	32859911
AllCCS	[M+HCOO]-	216.122	32859911
DeepCCS	[M+H]+	205.92	30932474
DeepCCS	[M-H]-	203.524	30932474
DeepCCS	[M-2H]-	236.407	30932474
DeepCCS	[M+Na]+	211.832	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione	CC(C)N1C2=C(C(C(=O)N3CC(C)(O)CO3)=C(CC3=C(C)NN=C3C(F)(F)F)S2)C(=O)N(C)C1=O	3278.6	Standard polar	33892256
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione	CC(C)N1C2=C(C(C(=O)N3CC(C)(O)CO3)=C(CC3=C(C)NN=C3C(F)(F)F)S2)C(=O)N(C)C1=O	3436.2	Standard non polar	33892256
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione	CC(C)N1C2=C(C(C(=O)N3CC(C)(O)CO3)=C(CC3=C(C)NN=C3C(F)(F)F)S2)C(=O)N(C)C1=O	3487.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione,2TMS,isomer #1	CC1=C(CC2=C(C(=O)N3CC(C)(O[Si](C)(C)C)CO3)C3=C(S2)N(C(C)C)C(=O)N(C)C3=O)C(C(F)(F)F)=NN1[Si](C)(C)C	3469.6	Semi standard non polar	33892256
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione,2TMS,isomer #1	CC1=C(CC2=C(C(=O)N3CC(C)(O[Si](C)(C)C)CO3)C3=C(S2)N(C(C)C)C(=O)N(C)C3=O)C(C(F)(F)F)=NN1[Si](C)(C)C	3320.2	Standard non polar	33892256
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione,2TMS,isomer #1	CC1=C(CC2=C(C(=O)N3CC(C)(O[Si](C)(C)C)CO3)C3=C(S2)N(C(C)C)C(=O)N(C)C3=O)C(C(F)(F)F)=NN1[Si](C)(C)C	4013.7	Standard polar	33892256
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione,2TBDMS,isomer #1	CC1=C(CC2=C(C(=O)N3CC(C)(O[Si](C)(C)C(C)(C)C)CO3)C3=C(S2)N(C(C)C)C(=O)N(C)C3=O)C(C(F)(F)F)=NN1[Si](C)(C)C(C)(C)C	3804.6	Semi standard non polar	33892256
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione,2TBDMS,isomer #1	CC1=C(CC2=C(C(=O)N3CC(C)(O[Si](C)(C)C(C)(C)C)CO3)C3=C(S2)N(C(C)C)C(=O)N(C)C3=O)C(C(F)(F)F)=NN1[Si](C)(C)C(C)(C)C	3682.2	Standard non polar	33892256
(S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione,2TBDMS,isomer #1	CC1=C(CC2=C(C(=O)N3CC(C)(O[Si](C)(C)C(C)(C)C)CO3)C3=C(S2)N(C(C)C)C(=O)N(C)C3=O)C(C(F)(F)F)=NN1[Si](C)(C)C(C)(C)C	4003.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

58172593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121595961

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 (S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione (HMDB0260207)

MOL for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

3D MOL for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

3D SDF for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

3D-SDF for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

PDB for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

3D PDB for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

SMILES for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

INCHI for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

Structure for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

3D Structure for HMDB0260207 ((S)-5-(4-Hydroxy-4-methylisoxazolidine-2-carbonyl)-1-isopropyl-3-methyl-6-((3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra