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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:38 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254927

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

Description

N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide, also known as 8-(4-(((4-cyanophenyl)carbamoylmethyl)oxy)phenyl)-1,3-di(ni-propyl)xanthine, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7h-purin-8-yl)phenoxy]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide 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

  Mrv1652309112116242D          

 36 39  0  0  0  0            999 V2000
    1.4289   -2.4750    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  3  0  0  0  0
M  END

HMDB0254927
     RDKit          3D
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -7.1261   -0.2922    4.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    0.2522    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0640    0.7433   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    1.1478   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0454    2.4948   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112116242D          

 36 39  0  0  0  0            999 V2000
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0254927

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C#N)C=C2)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)

> <INCHI_KEY>
AJBBEYXFRYFVNM-UHFFFAOYSA-N

> <FORMULA>
C26H26N6O4

> <MOLECULAR_WEIGHT>
486.532

> <EXACT_MASS>
486.201553341

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.64506879977956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.62481942

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.469288680983055

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.209854870652221

> <JCHEM_PKA_STRONGEST_BASIC>
-1.34849958908686

> <JCHEM_POLAR_SURFACE_AREA>
131.42000000000002

> <JCHEM_REFRACTIVITY>
145.12799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254927
     RDKit          3D
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -7.1261   -0.2922    4.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    0.2522    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103   -0.9201    2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -0.5345    1.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -0.2435    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.2985    2.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    0.1288    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    0.4673    0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.7433   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    1.1478   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    1.3621   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    1.7435   -3.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.9236   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.3011   -2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    2.4948   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    1.2644   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    0.2134   -1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.3529   -0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209    0.2625    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -0.9470    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   -2.0076    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533   -1.8756    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -2.9488    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -3.8041    2.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0834   -0.6567    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    0.3837    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    1.7206   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    1.3329   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.5707   -1.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.1939   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -0.0997   -0.7717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559    0.0153   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -1.2559   -2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -2.3911   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -0.4564    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -0.7399    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1417   -1.4197    4.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568   -0.0020    5.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932   -0.0005    4.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    0.9910    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    0.7996    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073   -1.6121    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -1.4444    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.4940    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.2174   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.9153   -4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    2.9203   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    3.2781   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    2.3094   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.1303   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -2.9340    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844   -0.5707    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    1.3213    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    1.8716   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.1832    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    0.8237   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.2994   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -1.1444   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -1.4696   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -2.1785   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785   -2.5818   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -3.3394   -2.7941 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 22 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  2  0
 35  4  1  0
 30  7  2  0
 28 10  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.990   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.220   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.530   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.840  -0.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.610   0.770   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0     -11.610  -1.897   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -13.150  -1.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.920  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.460  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.230  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.460  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.920  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.770  -1.897   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -19.310  -1.897   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    5                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0254927
HETATM    1  C1  UNL     1      -7.126  -0.292   4.438  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.279   0.252   3.311  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.610  -0.920   2.630  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.771  -0.535   1.527  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.464  -0.244   1.722  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.931  -0.298   2.863  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.647   0.129   0.680  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.346   0.467   0.557  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.064   0.743  -0.724  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.215   1.148  -1.287  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.402   1.362  -2.634  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.611   1.744  -3.172  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.700   1.924  -2.324  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.896   2.301  -2.866  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.045   2.495  -2.119  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.559   1.264  -1.430  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.947   0.213  -1.660  1.00  0.00           O  
HETATM   18  N3  UNL     1       6.657   1.353  -0.597  1.00  0.00           N  
HETATM   19  C13 UNL     1       7.221   0.262   0.106  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.609  -0.947   0.280  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.199  -2.008   0.961  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.453  -1.876   1.500  1.00  0.00           C  
HETATM   23  C17 UNL     1       9.094  -2.949   2.206  1.00  0.00           C  
HETATM   24  N4  UNL     1       9.611  -3.804   2.781  1.00  0.00           N  
HETATM   25  C18 UNL     1       9.083  -0.657   1.331  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.505   0.384   0.664  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.545   1.721  -0.990  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.307   1.333  -0.469  1.00  0.00           C  
HETATM   29  N5  UNL     1      -2.221   0.571  -1.405  1.00  0.00           N  
HETATM   30  C22 UNL     1      -3.218   0.194  -0.582  1.00  0.00           C  
HETATM   31  N6  UNL     1      -4.531  -0.100  -0.772  1.00  0.00           N  
HETATM   32  C23 UNL     1      -5.056   0.015  -2.107  1.00  0.00           C  
HETATM   33  C24 UNL     1      -4.849  -1.256  -2.868  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.538  -2.391  -2.192  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.277  -0.456   0.284  1.00  0.00           C  
HETATM   36  O4  UNL     1      -6.516  -0.740   0.158  1.00  0.00           O  
HETATM   37  H1  UNL     1      -7.142  -1.420   4.425  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.757  -0.002   5.438  1.00  0.00           H  
HETATM   39  H3  UNL     1      -8.193  -0.000   4.309  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.523   0.991   3.684  1.00  0.00           H  
HETATM   41  H5  UNL     1      -6.944   0.800   2.616  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.407  -1.612   2.298  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.984  -1.444   3.382  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.690   0.494   1.381  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.463   1.217  -3.279  1.00  0.00           H  
HETATM   46  H10 UNL     1       1.763   1.915  -4.240  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.895   2.920  -2.712  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.839   3.278  -1.339  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.112   2.309  -0.472  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.611  -1.130  -0.105  1.00  0.00           H  
HETATM   51  H15 UNL     1       6.673  -2.934   1.070  1.00  0.00           H  
HETATM   52  H16 UNL     1      10.084  -0.571   1.769  1.00  0.00           H  
HETATM   53  H17 UNL     1       9.015   1.321   0.545  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.369   1.872  -0.320  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.236   1.183   0.585  1.00  0.00           H  
HETATM   56  H20 UNL     1      -4.544   0.824  -2.691  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.142   0.299  -2.094  1.00  0.00           H  
HETATM   58  H22 UNL     1      -5.146  -1.144  -3.940  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.748  -1.470  -2.839  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.624  -2.178  -2.165  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.079  -2.582  -1.222  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.430  -3.339  -2.794  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   35
CONECT    5    6    6    7
CONECT    7    8   30   30
CONECT    8    9   44
CONECT    9   10   29   29
CONECT   10   11   11   28
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   14   27
CONECT   14   15
CONECT   15   16   47   48
CONECT   16   17   17   18
CONECT   18   19   49
CONECT   19   20   20   26
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   25
CONECT   23   24   24   24
CONECT   25   26   26   52
CONECT   26   53
CONECT   27   28   28   54
CONECT   28   55
CONECT   29   30
CONECT   30   31
CONECT   31   32   35
CONECT   32   33   56   57
CONECT   33   34   58   59
CONECT   34   60   61   62
CONECT   35   36   36
END

HMDB0254927
     RDKit          3D
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -7.1261   -0.2922    4.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    0.2522    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103   -0.9201    2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -0.5345    1.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -0.2435    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.2985    2.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    0.1288    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    0.4673    0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.7433   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    1.1478   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    1.3621   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    1.7435   -3.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.9236   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.3011   -2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    2.4948   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    1.2644   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    0.2134   -1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.3529   -0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209    0.2625    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -0.9470    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   -2.0076    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533   -1.8756    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942   -2.9488    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -3.8041    2.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0834   -0.6567    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    0.3837    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    1.7206   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    1.3329   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.5707   -1.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.1939   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -0.0997   -0.7717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559    0.0153   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -1.2559   -2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -2.3911   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -0.4564    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -0.7399    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1417   -1.4197    4.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568   -0.0020    5.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932   -0.0005    4.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    0.9910    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    0.7996    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073   -1.6121    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -1.4444    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.4940    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.2174   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.9153   -4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    2.9203   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    3.2781   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    2.3094   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.1303   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733   -2.9340    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844   -0.5707    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    1.3213    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    1.8716   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.1832    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    0.8237   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.2994   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -1.1444   -3.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -1.4696   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -2.1785   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785   -2.5818   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -3.3394   -2.7941 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 22 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  2  0
  9 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  2  0
 35  4  1  0
 30  7  2  0
 28 10  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  8 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-(4-(((4-Cyanophenyl)carbamoylmethyl)oxy)phenyl)-1,3-di(ni-propyl)xanthine	HMDB
N-(4-Cyanophenyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-phenoxy)acetamide	HMDB

Chemical Formula

C₂₆H₂₆N₆O₄

Average Molecular Weight

486.532

Monoisotopic Molecular Weight

486.201553341

IUPAC Name

N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

Traditional Name

N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

CAS Registry Number

Not Available

SMILES

CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C#N)C=C2)C(=O)N(CCC)C1=O

InChI Identifier

InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)

InChI Key

AJBBEYXFRYFVNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

2-phenylimidazole
Xanthine
6-oxopurine
Purinone
Anilide
Alkaloid or derivatives
N-arylamide
Benzonitrile
Phenol ether
Phenoxy compound
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Heteroaromatic compound
Azole
Vinylogous amide
Imidazole
Carboxamide group
Urea
Lactam
Secondary carboxylic acid amide
Nitrile
Carbonitrile
Ether
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	3.62	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	145.13 m³·mol⁻¹	ChemAxon
Polarizability	53.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.544	30932474
DeepCCS	[M-H]-	211.148	30932474
DeepCCS	[M-2H]-	244.032	30932474
DeepCCS	[M+Na]+	219.597	30932474
AllCCS	[M+H]+	213.7	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.7	32859911
AllCCS	[M-H]-	205.8	32859911
AllCCS	[M+Na-2H]-	206.7	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C#N)C=C2)C(=O)N(CCC)C1=O	5301.7	Standard polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C#N)C=C2)C(=O)N(CCC)C1=O	4319.8	Standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C#N)C=C2)C(=O)N(CCC)C1=O	4844.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C#N)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4287.3	Semi standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C#N)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4179.8	Standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C#N)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	6000.4	Standard polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4064.2	Semi standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4218.8	Standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	5904.5	Standard polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4130.6	Semi standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3974.9	Standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	5494.6	Standard polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C#N)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4445.8	Semi standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C#N)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4361.5	Standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C#N)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	5914.0	Standard polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4229.9	Semi standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4393.2	Standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	5843.3	Standard polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4420.1	Semi standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4300.9	Standard non polar	33892256
N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C#N)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	5452.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-0402900000-423fdfd5ef5842411550	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide 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

5036239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6603931

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 N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (HMDB0254927)

MOL for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D MOL for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D SDF for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D-SDF for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

PDB for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D PDB for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

SMILES for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

INCHI for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

Structure for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

3D Structure for HMDB0254927 (N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra