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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:40:02 UTC

Update Date

2021-09-26 23:10:57 UTC

HMDB ID

HMDB0255816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nuclomedone

Description

6-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. 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 6-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nuclomedone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nuclomedone 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

HMDB0255816
     RDKit          3D
Nuclomedone
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4802   -2.0607    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.3085    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.7662    0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.0177   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.3604   -0.9078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.4239   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    0.9970    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.3326    0.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    0.8680    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    1.9320    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.1571    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.7282   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.1618   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.7836    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    0.2763    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.8744   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -1.5231   -0.4767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4737   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.9707   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    0.5716   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.7347   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    0.8329    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.0772   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    0.4353    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.6381   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    1.8156    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.6833    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    0.7135    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -2.3657   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.4415   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11  2  1  0
 19 13  1  0
  8  4  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
 19 30  1  0
M  END


  Mrv1572004221605102D          

 19 21  0  0  0  0            999 V2000
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255816

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(CC2C(=O)N=C3SCCN3C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2

> <INCHI_KEY>
QSKVYHYMQQQAFS-UHFFFAOYSA-N

> <FORMULA>
C13H11ClN2O2S

> <MOLECULAR_WEIGHT>
294.75

> <EXACT_MASS>
294.0229765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.315031316562614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.514850567666666

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.322939944433491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.240464936936968

> <JCHEM_POLAR_SURFACE_AREA>
49.74

> <JCHEM_REFRACTIVITY>
74.2807

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-chlorophenyl)methyl]-2H,3H,6H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255816
     RDKit          3D
Nuclomedone
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4802   -2.0607    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.3085    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.7662    0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.0177   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.3604   -0.9078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.4239   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    0.9970    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.3326    0.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    0.8680    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    1.9320    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.1571    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.7282   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.1618   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.7836    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    0.2763    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.8744   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -1.5231   -0.4767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4737   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.9707   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    0.5716   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.7347   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    0.8329    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.0772   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    0.4353    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.6381   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    1.8156    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.6833    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    0.7135    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -2.3657   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.4415   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11  2  1  0
 19 13  1  0
  8  4  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
 19 30  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      12.926   4.383   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.590   2.073   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5    6   16                                                       
CONECT    6    5   19                                                       
CONECT    7    8   10                                                       
CONECT    8    1    2    7                                                  
CONECT    9    3    4   14                                                  
CONECT   10    7   11   12                                                  
CONECT   11   10   15   17                                                  
CONECT   12   10   16   18                                                  
CONECT   13   15   16   19                                                  
CONECT   14    9                                                            
CONECT   15   11   13                                                       
CONECT   16    5   12   13                                                  
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0255816
HETATM    1  O1  UNL     1       0.480  -2.061   1.438  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.369  -1.309   0.903  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.512  -1.766   0.198  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.540  -1.018  -0.041  1.00  0.00           C  
HETATM    5  S1  UNL     1      -4.101  -1.360  -0.908  1.00  0.00           S  
HETATM    6  C3  UNL     1      -4.471   0.424  -1.214  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.854   0.997   0.020  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.641   0.333   0.351  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.490   0.868   1.061  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.609   1.932   1.727  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.202   0.157   0.992  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.585   0.728  -0.156  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.956   0.162  -0.241  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.999   0.784   0.440  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.280   0.276   0.376  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.483  -0.874  -0.392  1.00  0.00           C  
HETATM   17 CL1  UNL     1       6.108  -1.523  -0.477  1.00  0.00          CL  
HETATM   18  C12 UNL     1       3.438  -1.474  -1.058  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.164  -0.971  -0.995  1.00  0.00           C  
HETATM   20  H1  UNL     1      -5.551   0.572  -1.234  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.936   0.735  -2.117  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.556   0.833   0.875  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.660   2.077  -0.143  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.366   0.435   1.928  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.062   0.638  -1.125  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.701   1.816   0.039  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.823   1.683   1.036  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.122   0.713   0.880  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.601  -2.366  -1.652  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.325  -1.442  -1.522  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4
CONECT    4    5    8
CONECT    5    6
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   24
CONECT   12   13   25   26
CONECT   13   14   14   19
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   17   18
CONECT   18   19   19   29
CONECT   19   30
END

HMDB0255816
     RDKit          3D
Nuclomedone
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.4802   -2.0607    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -1.3085    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.7662    0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.0177   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.3604   -0.9078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.4239   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    0.9970    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.3326    0.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    0.8680    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    1.9320    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.1571    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.7282   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.1618   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.7836    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    0.2763    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.8744   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -1.5231   -0.4767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4737   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.9707   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    0.5716   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    0.7347   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    0.8329    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.0772   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    0.4353    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.6381   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    1.8156    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.6833    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224    0.7135    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -2.3657   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -1.4415   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11  2  1  0
 19 13  1  0
  8  4  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 18 29  1  0
 19 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-4-Chlorobenzyl-5H-2,3,6,7-tetrahydro-5,7-dioxothiazolo (3,2-a)pyrimidine	MeSH

Chemical Formula

C₁₃H₁₁ClN₂O₂S

Average Molecular Weight

294.75

Monoisotopic Molecular Weight

294.0229765

IUPAC Name

6-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione

Traditional Name

6-[(4-chlorophenyl)methyl]-2H,3H,6H-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(CC2C(=O)N=C3SCCN3C2=O)C=C1

InChI Identifier

InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2

InChI Key

QSKVYHYMQQQAFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. 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

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Chlorobenzene
Halobenzene
Pyrimidone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Benzenoid
1,3-dicarbonyl compound
Thiazolidine
Isothiourea
N-acylimine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
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)

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	1.96	ALOGPS
logP	2.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.28 m³·mol⁻¹	ChemAxon
Polarizability	28.32 Å³	ChemAxon
Number of Rings	3	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]+	166.549	30932474
DeepCCS	[M-H]-	164.191	30932474
DeepCCS	[M-2H]-	197.078	30932474
DeepCCS	[M+Na]+	172.642	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.2	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	164.5	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nuclomedone	ClC1=CC=C(CC2C(=O)N=C3SCCN3C2=O)C=C1	4001.8	Standard polar	33892256
Nuclomedone	ClC1=CC=C(CC2C(=O)N=C3SCCN3C2=O)C=C1	2569.9	Standard non polar	33892256
Nuclomedone	ClC1=CC=C(CC2C(=O)N=C3SCCN3C2=O)C=C1	2666.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nuclomedone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7940000000-cc4bb5084852d39ed43b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nuclomedone 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 - Nuclomedone 10V, Positive-QTOF	splash10-0002-0290000000-10eccd97ef90bd028f9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuclomedone 20V, Positive-QTOF	splash10-0012-0960000000-e8443cdffc056105269f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuclomedone 40V, Positive-QTOF	splash10-002r-4900000000-ee5e1b4d0f05801c92b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuclomedone 10V, Negative-QTOF	splash10-0006-9140000000-104f4a57ba74052b1eb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuclomedone 20V, Negative-QTOF	splash10-08fu-9830000000-17f6551c8f0ca3c18b87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuclomedone 40V, Negative-QTOF	splash10-0006-9100000000-4c6b625472a47a59b88f	2016-08-03	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

114135

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 Nuclomedone (HMDB0255816)

MOL for HMDB0255816 (Nuclomedone)

3D MOL for HMDB0255816 (Nuclomedone)

3D SDF for HMDB0255816 (Nuclomedone)

3D-SDF for HMDB0255816 (Nuclomedone)

PDB for HMDB0255816 (Nuclomedone)

3D PDB for HMDB0255816 (Nuclomedone)

SMILES for HMDB0255816 (Nuclomedone)

INCHI for HMDB0255816 (Nuclomedone)

Structure for HMDB0255816 (Nuclomedone)

3D Structure for HMDB0255816 (Nuclomedone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra