MiMeDB: Showing metabocard for 6-isopentenyladenine (MMDBc0005743)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:14:11 UTC

Update Date

2025-01-17 00:21:01 UTC

Metabolite ID

MMDBc0005743

Metabolite Identification

Common Name

6-isopentenyladenine

Description

N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine, also known as N6-(delta2-isopentenyl)-adenine or isopentenyl adenine, belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine exists in all living organisms, ranging from bacteria to humans. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine has been detected, but not quantified in, several different foods, such as tea leaf willows (Salix pulchra), kiwis (Actinidia chinensis), sorrels (Rumex acetosa), black walnuts (Juglans nigra), and chicories (Cichorium intybus). This could make N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine a potential biomarker for the consumption of these foods. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245646
     RDKit          3D
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1486    1.3923    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.0915   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.8471    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.7103   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.0168   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.4846    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0689   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0222   -1.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.5830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.1588   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.1941    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3970    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.3061    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.2860    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3762    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.7917    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.8645   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6412    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.5137    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.7738   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.9253    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.7856   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.0772   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.2658   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.2172    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.3569   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.2037    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.9504    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
M  END

8145607
  Mrv1652303082008162D          

 15 16  0  0  0  0            999 V2000
   11.1382   -8.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344   -9.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6246   -9.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094   -8.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6208   -7.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   -8.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   -9.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6246   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6188   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094   -9.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714   -7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005743

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCNC1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
HYVABZIGRDEKCD-UHFFFAOYSA-N

> <FORMULA>
C10H13N5

> <MOLECULAR_WEIGHT>
203.2437

> <EXACT_MASS>
203.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.096179271235663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1319374409999998

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.70336285531875

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866035595944933

> <JCHEM_PKA_STRONGEST_BASIC>
4.031281193923911

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
61.21089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipade

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245646
     RDKit          3D
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1486    1.3923    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.0915   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.8471    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.7103   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.0168   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.4846    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0689   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0222   -1.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.5830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.1588   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.1941    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3970    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.3061    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.2860    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3762    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.7917    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.8645   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6412    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.5137    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.7738   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.9253    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.7856   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.0772   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.2658   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.2172    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.3569   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.2037    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.9504    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 8145607                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  N   UNK     0      20.791 -15.178   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      20.784 -17.679   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      17.966 -17.997   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      16.631 -15.659   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      17.959 -13.349   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      19.308 -15.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.308 -17.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.966 -14.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.688 -16.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.631 -17.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.631 -12.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.296 -13.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.968 -12.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.640 -13.349   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.968 -11.046   0.000  0.00  0.00           C+0
CONECT    1    6    9                                                       
CONECT    2    7    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    8   11                                                       
CONECT    6    1    7    8                                                  
CONECT    7    2    3    6                                                  
CONECT    8    4    5    6                                                  
CONECT    9    1    2                                                       
CONECT   10    3    4                                                       
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0245646
HETATM    1  C1  UNL     1      -3.149   1.392   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.217  -0.091  -0.104  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.455  -0.847   0.176  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.124  -0.710  -0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.850  -0.017  -0.797  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.233  -0.485   0.057  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.536   0.069  -0.085  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.784   1.022  -1.000  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.984   1.583  -1.185  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.991   1.159  -0.402  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.802   0.194   0.545  1.00  0.00           C  
HETATM   12  N4  UNL     1       4.617  -0.397   1.438  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.946  -1.306   2.164  1.00  0.00           C  
HETATM   14  N5  UNL     1       2.674  -1.286   1.716  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.560  -0.376   0.725  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.174   1.792   0.294  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.788   1.864  -0.897  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.518   1.641   0.913  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.948  -0.514   1.129  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.200  -0.774  -0.666  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.230  -1.925   0.289  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.134  -1.786  -0.620  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.911   1.077  -0.728  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.589  -0.266  -1.857  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.045  -1.217   0.761  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.168   2.357  -1.933  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.634  -0.204   1.577  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.312  -1.950   2.962  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19   20   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7   25
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15
END

HMDB0245646
     RDKit          3D
N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1486    1.3923    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.0915   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.8471    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.7103   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.0168   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -0.4846    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0689   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.0222   -1.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.5830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.1588   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    0.1941    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -0.3970    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -1.3061    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.2860    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3762    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.7917    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.8645   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.6412    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.5137    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -0.7738   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.9253    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -1.7856   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.0772   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.2658   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.2172    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.3569   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -0.2037    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -1.9504    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 15 11  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
M  END

Synonyms

Value	Source
(3-Methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine	ChEBI
6-(3-Methyl-2-buten-1-ylamino)purine	ChEBI
6-(gamma,gamma-Dimethylallylamino)purine	ChEBI
iP	ChEBI
Isopentenyl adenine	ChEBI
Isopentenyladenine	ChEBI
N6-(3-Methylbut-2-enyl)adenine	ChEBI
N6-(delta2-Isopentenyl)-adenine	ChEBI
N6-(delta2-Isopentenyl)adenine	ChEBI
N(6)-(Delta2-Isopentenyl)adenine	ChEBI
N6-Dimethylallyladenine	ChEBI
N6-Isopentenyladenine	ChEBI
N6-Prenyladenine	Kegg
6-(g,g-Dimethylallylamino)purine	Generator
6-(Γ,γ-dimethylallylamino)purine	Generator
N6-(Δ2-isopentenyl)-adenine	Generator
N6-(Δ2-isopentenyl)adenine	Generator
N(6)-(Δ2-isopentenyl)adenine	Generator
I6ade	HMDB
IPADE	HMDB
Dimethylallyladenine	HMDB
N(6)-(delta(2)-Isopentenyl)adenine	HMDB
6-(3-Methyl-2-butenylamino)purine	HMDB

Molecular Formula

C₁₀H₁₃N₅

Average Mass

203.2437

Monoisotopic Mass

203.117095441

IUPAC Name

N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

Traditional Name

ipade

CAS Registry Number

Not Available

SMILES

CC(C)=CCNC1=NC=NC2=C1N=CN2

InChI Identifier

InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

InChI Key

HYVABZIGRDEKCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidine
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Secondary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

6-isopentenylaminopurine (CHEBI:17660 )
Cytokinins (C04083 )
a small molecule (CPD-4209 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.21 m³·mol⁻¹	ChemAxon
Polarizability	22.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	2	Human ; Human feces; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Human sputum; Human subgingival plaque	Metabolic reconstruction
nah	8		Metabolic reconstruction
Eukaryota	nah	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0245646

DrugBank ID

DB08768

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92180

PDB ID

Not Available

ChEBI ID

17660

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 6-isopentenyladenine (MMDBc0005743)

MOL for #<Metabolite:0x00007f922802d8b8>

3D MOL for #<Metabolite:0x00007f922802d8b8>

3D SDF for #<Metabolite:0x00007f922802d8b8>

3D-SDF for #<Metabolite:0x00007f922802d8b8>

PDB for #<Metabolite:0x00007f922802d8b8>

3D PDB for #<Metabolite:0x00007f922802d8b8>

SMILES for #<Metabolite:0x00007f922802d8b8>

INCHI for #<Metabolite:0x00007f922802d8b8>

Structure for #<Metabolite:0x00007f922802d8b8>

3D Structure for #<Metabolite:0x00007f922802d8b8>