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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:23:50 UTC

Update Date

2021-09-26 23:09:20 UTC

HMDB ID

HMDB0254914

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-

Description

Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-, also known as 2-methyl-6-phenyl-3,7-dihydroimidazo(1,2-a)pyrazin-3-one or cla-phenyl, belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. Based on a literature review very few articles have been published on Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imidazo(1,2-a)pyrazin-3(7h)-one, 2-methyl-7-phenyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl- 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

HMDB0254914
     RDKit          3D
Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-
 28 30  0  0  0  0  0  0  0  0999 V2000
    5.2288    0.1042    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.0617    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.6942    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.2216    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.5773    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.1237   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.2743   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    1.2919   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    1.6450   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041    0.9748    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   -0.0497    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.3736    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.1815   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.6085   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.9101   -0.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.0368   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.9189   -0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.2004    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -0.3451    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -0.2857    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.4436    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    1.8028   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    2.4589   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    1.2103    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -0.5883    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.1789    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.7795   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.4573   -1.6191 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16  2  1  0
 15  4  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv1652309112116242D          

 17 19  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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
    2.6378   -1.5229    0.0000 C   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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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
M  END
> <DATABASE_ID>
HMDB0254914

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CN(C=CN2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O/c1-10-13(17)16-8-7-15(9-12(16)14-10)11-5-3-2-4-6-11/h2-9H,1H3

> <INCHI_KEY>
BWZMTZXTIFIVPT-UHFFFAOYSA-N

> <FORMULA>
C13H11N3O

> <MOLECULAR_WEIGHT>
225.251

> <EXACT_MASS>
225.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.286590300109935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-7-phenyl-3H,7H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
2.140150013

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.098665219685009

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
74.88010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-7-phenylimidazo[1,2-a]pyrazin-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254914
     RDKit          3D
Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-
 28 30  0  0  0  0  0  0  0  0999 V2000
    5.2288    0.1042    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.0617    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.6942    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.2216    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.5773    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.1237   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.2743   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    1.2919   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    1.6450   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041    0.9748    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   -0.0497    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.3736    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.1815   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.6085   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.9101   -0.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.0368   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.9189   -0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.2004    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -0.3451    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -0.2857    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.4436    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    1.8028   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    2.4589   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    1.2103    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -0.5883    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.1789    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.7795   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.4573   -1.6191 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16  2  1  0
 15  4  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  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      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.590  -2.073   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0254914
HETATM    1  C1  UNL     1       5.229   0.104   0.838  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.786  -0.062   0.521  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.739   0.694   0.948  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.599   0.222   0.441  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.247   0.577   0.527  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.688  -0.124  -0.124  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.045   0.274  -0.007  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.581   1.292  -0.753  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.897   1.645  -0.609  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.704   0.975   0.296  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.177  -0.050   1.051  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.872  -0.374   0.885  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.375  -1.182  -0.876  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.951  -1.608  -1.019  1.00  0.00           C  
HETATM   15  N3  UNL     1       1.907  -0.910  -0.367  1.00  0.00           N  
HETATM   16  C13 UNL     1       3.238  -1.037  -0.284  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.933  -1.919  -0.853  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.490   1.200   0.916  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.486  -0.345   1.822  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.862  -0.286   0.025  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.038   1.444   1.149  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.947   1.803  -1.449  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.348   2.459  -1.198  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.745   1.210   0.450  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.805  -0.588   1.771  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.442  -1.179   1.473  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.102  -1.779  -1.422  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.223  -2.457  -1.619  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5    5   15
CONECT    5    6   21
CONECT    6    7   13
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16
CONECT   16   17   17
END

HMDB0254914
     RDKit          3D
Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-
 28 30  0  0  0  0  0  0  0  0999 V2000
    5.2288    0.1042    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.0617    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.6942    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.2216    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.5773    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.1237   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.2743   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    1.2919   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    1.6450   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041    0.9748    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   -0.0497    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.3736    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.1815   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.6085   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.9101   -0.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.0368   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.9189   -0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.2004    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -0.3451    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -0.2857    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.4436    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    1.8028   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    2.4589   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    1.2103    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -0.5883    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.1789    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.7795   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.4573   -1.6191 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16  2  1  0
 15  4  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-6-phenyl-3,7-dihydroimidazo(1,2-a)pyrazin-3-one	MeSH
CLA-phenyl	MeSH
Cypridina luciferin analog	MeSH
MPDHIP	MeSH

Chemical Formula

C₁₃H₁₁N₃O

Average Molecular Weight

225.251

Monoisotopic Molecular Weight

225.090211986

IUPAC Name

2-methyl-7-phenyl-3H,7H-imidazo[1,2-a]pyrazin-3-one

Traditional Name

2-methyl-7-phenylimidazo[1,2-a]pyrazin-3-one

CAS Registry Number

Not Available

SMILES

CC1=NC2=CN(C=CN2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H11N3O/c1-10-13(17)16-8-7-15(9-12(16)14-10)11-5-3-2-4-6-11/h2-9H,1H3

InChI Key

BWZMTZXTIFIVPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrazines

Sub Class

Not Available

Direct Parent

Imidazopyrazines

Alternative Parents

Substituents

Imidazopyrazine
Benzenoid
Pyrazine
N-substituted imidazole
Monocyclic benzene moiety
Heteroaromatic compound
Imidazole
Azole
Lactam
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.91	ALOGPS
logP	2.14	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.88 m³·mol⁻¹	ChemAxon
Polarizability	24.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.676	30932474
DeepCCS	[M-H]-	150.28	30932474
DeepCCS	[M-2H]-	183.432	30932474
DeepCCS	[M+Na]+	158.635	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.1	32859911
AllCCS	[M+NH4]+	154.0	32859911
AllCCS	[M+Na]+	155.0	32859911
AllCCS	[M-H]-	154.4	32859911
AllCCS	[M+Na-2H]-	153.9	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-	CC1=NC2=CN(C=CN2C1=O)C1=CC=CC=C1	2843.3	Standard polar	33892256
Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-	CC1=NC2=CN(C=CN2C1=O)C1=CC=CC=C1	2284.0	Standard non polar	33892256
Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-	CC1=NC2=CN(C=CN2C1=O)C1=CC=CC=C1	2480.4	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 - Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dj-2920000000-aab787b8f95006e3a0bc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

108791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121949

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 Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl- (HMDB0254914)

MOL for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

3D MOL for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

3D SDF for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

3D-SDF for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

PDB for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

3D PDB for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

SMILES for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

INCHI for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

Structure for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

3D Structure for HMDB0254914 (Imidazo(1,2-a)pyrazin-3(7H)-one, 2-methyl-7-phenyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra