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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:16:04 UTC

Update Date

2021-09-26 23:12:35 UTC

HMDB ID

HMDB0256714

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol

Description

torkinib, also known as PP 242, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review a significant number of articles have been published on torkinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-amino-1-isopropyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)-1h-indol-5-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol 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

HMDB0256714
     RDKit          3D
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.8503    0.8456    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.3535    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.7386    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.4617    0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.8196    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -0.2562    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.1665   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -1.0247   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.2768   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.6376   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.3157   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -0.1090   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    1.6074   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    1.9881   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    1.0199   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.0711    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.3206    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.6495   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -3.2435   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.4681   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -2.9939   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.6721    0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.8378    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.5682   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    1.7164    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    0.0117    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4845    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    3.4083    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    2.6400   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    3.1051    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -2.0550   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -1.6729   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    0.5630   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    2.3465   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    2.9920    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.9585    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -3.3594   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -3.6252    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -3.6466   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 16  7  1  0
 23 17  1  0
 15  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
M  END

  Mrv0541 06151310502D          

 23 26  0  0  0  0            999 V2000
   -0.9607   -4.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -4.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -3.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -0.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -0.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -3.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256714

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1N=C(C2=CC3=C(N2)C=CC(O)=C3)C2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)

> <INCHI_KEY>
MFAQYJIYDMLAIM-UHFFFAOYSA-N

> <FORMULA>
C16H16N6O

> <MOLECULAR_WEIGHT>
308.3378

> <EXACT_MASS>
308.138559164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21280826987163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.151123487

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.640166368974285

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.565554887728771

> <JCHEM_PKA_STRONGEST_BASIC>
6.546237876607784

> <JCHEM_POLAR_SURFACE_AREA>
105.64

> <JCHEM_REFRACTIVITY>
99.79639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1H-indol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256714
     RDKit          3D
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.8503    0.8456    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.3535    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.7386    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.4617    0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.8196    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -0.2562    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.1665   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -1.0247   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.2768   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.6376   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.3157   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -0.1090   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    1.6074   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    1.9881   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    1.0199   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.0711    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.3206    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.6495   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -3.2435   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.4681   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -2.9939   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.6721    0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.8378    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.5682   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    1.7164    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    0.0117    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4845    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    3.4083    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    2.6400   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    3.1051    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -2.0550   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -1.6729   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    0.5630   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    2.3465   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    2.9920    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.9585    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -3.3594   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -3.6252    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -3.6466   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 16  7  1  0
 23 17  1  0
 15  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -1.793  -8.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.824  -7.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.330  -7.936   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.348  -6.151   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -3.253  -4.905   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.348  -3.660   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.824  -2.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.919  -0.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.824   0.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.288  -0.179   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.288  -1.719   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.433   0.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.113   2.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.648   2.834   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.328   4.340   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.504   1.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.883  -4.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.450  -3.365   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.450  -1.825   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       1.784  -4.135   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.784  -5.675   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.450  -6.445   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.883  -5.675   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    6   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    4   17                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0256714
HETATM    1  C1  UNL     1      -4.850   0.846   0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.526   1.353   0.874  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.318   2.739   0.274  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.455   0.462   0.544  1.00  0.00           N  
HETATM    5  N2  UNL     1      -1.209   0.820   0.444  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.407  -0.256   0.114  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.031  -0.166  -0.068  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.032  -1.025  -0.381  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.225  -0.277  -0.395  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.525  -0.638  -0.648  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.529   0.316  -0.594  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.836  -0.109  -0.862  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.218   1.607  -0.289  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.935   1.988  -0.034  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.937   1.020  -0.092  1.00  0.00           C  
HETATM   16  N3  UNL     1       1.626   1.071   0.101  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.257  -1.321   0.016  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.141  -2.649  -0.270  1.00  0.00           C  
HETATM   19  N4  UNL     1       0.083  -3.244  -0.560  1.00  0.00           N  
HETATM   20  N5  UNL     1      -2.207  -3.468  -0.288  1.00  0.00           N  
HETATM   21  C15 UNL     1      -3.433  -2.994  -0.021  1.00  0.00           C  
HETATM   22  N6  UNL     1      -3.571  -1.672   0.266  1.00  0.00           N  
HETATM   23  C16 UNL     1      -2.555  -0.838   0.294  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.706   0.568  -0.727  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.551   1.716   0.353  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.240   0.012   0.957  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.619   1.484   1.971  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.069   3.408   0.740  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.583   2.640  -0.810  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.283   3.105   0.423  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.019  -2.055  -0.588  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.732  -1.673  -0.887  1.00  0.00           H  
HETATM   33  H10 UNL     1       7.593   0.563  -0.831  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.011   2.347  -0.249  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.681   2.992   0.205  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.145   1.958   0.348  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.474  -3.359  -1.533  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.646  -3.625   0.229  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.297  -3.647  -0.034  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5   23
CONECT    5    6    6
CONECT    6    7   17
CONECT    7    8    8   16
CONECT    8    9   31
CONECT    9   10   10   15
CONECT   10   11   32
CONECT   11   12   13   13
CONECT   12   33
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16
CONECT   16   36
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   37   38
CONECT   20   21   21
CONECT   21   22   39
CONECT   22   23   23
END

HMDB0256714
     RDKit          3D
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
 39 42  0  0  0  0  0  0  0  0999 V2000
   -4.8503    0.8456    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.3535    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.7386    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.4617    0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.8196    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -0.2562    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.1665   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -1.0247   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.2768   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.6376   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.3157   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -0.1090   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    1.6074   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    1.9881   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    1.0199   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.0711    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.3206    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.6495   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -3.2435   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.4681   -0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -2.9939   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.6721    0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.8378    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.5682   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    1.7164    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    0.0117    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4845    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    3.4083    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    2.6400   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    3.1051    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -2.0550   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -1.6729   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    0.5630   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    2.3465   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    2.9920    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.9585    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -3.3594   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -3.6252    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -3.6466   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 16  7  1  0
 23 17  1  0
 15  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Amino-1-isopropyl-1H-pyrazolo(3,4-D)pyrimidin-3-yl)-1H-indol-5-ol	ChEBI
PP 242	ChEBI
PP-242	ChEBI
PP242	ChEBI

Chemical Formula

C₁₆H₁₆N₆O

Average Molecular Weight

308.3378

Monoisotopic Molecular Weight

308.138559164

IUPAC Name

2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

Traditional Name

2-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-1H-indol-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)N1N=C(C2=CC3=C(N2)C=CC(O)=C3)C2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)

InChI Key

MFAQYJIYDMLAIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
Indole
Pyrazolopyrimidine
Pyrazolo[3,4-d]pyrimidine
Aminopyrimidine
1-hydroxy-2-unsubstituted benzenoid
Pyrimidine
Substituted pyrrole
Benzenoid
Imidolactam
Pyrrole
Pyrazole
Azole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Amine
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.25	ALOGPS
logP	2.15	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	6.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.64 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.8 m³·mol⁻¹	ChemAxon
Polarizability	33.21 Å³	ChemAxon
Number of Rings	4	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-2H]-	208.046	30932474
DeepCCS	[M+Na]+	183.273	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.3	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	176.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol	CC(C)N1N=C(C2=CC3=C(N2)C=CC(O)=C3)C2=C(N)N=CN=C12	3784.0	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol	CC(C)N1N=C(C2=CC3=C(N2)C=CC(O)=C3)C2=C(N)N=CN=C12	3102.6	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol	CC(C)N1N=C(C2=CC3=C(N2)C=CC(O)=C3)C2=C(N)N=CN=C12	3280.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3[NH]2)C2=C(N[Si](C)(C)C)N=CN=C21	3248.4	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3[NH]2)C2=C(N[Si](C)(C)C)N=CN=C21	2983.1	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3[NH]2)C2=C(N[Si](C)(C)C)N=CN=C21	4244.6	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N)N=CN=C21	3289.4	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N)N=CN=C21	2985.7	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N)N=CN=C21	4093.8	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C)C2=C(N[Si](C)(C)C)N=CN=C21	3358.6	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C)C2=C(N[Si](C)(C)C)N=CN=C21	3130.9	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C)C2=C(N[Si](C)(C)C)N=CN=C21	4315.1	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #4	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3[NH]2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3252.6	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #4	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3[NH]2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3106.4	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TMS,isomer #4	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3[NH]2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4228.0	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N[Si](C)(C)C)N=CN=C21	3205.7	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N[Si](C)(C)C)N=CN=C21	3002.1	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N[Si](C)(C)C)N=CN=C21	3918.2	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3[NH]2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3118.9	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3[NH]2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3048.2	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3[NH]2)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3818.9	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3226.9	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3161.5	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3816.8	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,4TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3169.2	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,4TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3037.2	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,4TMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C)=CC=C3N2[Si](C)(C)C)C2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3556.2	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3[NH]2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3544.8	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3[NH]2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3379.4	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3[NH]2)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4240.5	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N)N=CN=C21	3631.8	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N)N=CN=C21	3360.9	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N)N=CN=C21	4126.8	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3641.3	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3494.1	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4245.0	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #4	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3[NH]2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3634.2	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #4	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3[NH]2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3485.3	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,2TBDMS,isomer #4	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3[NH]2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4160.9	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3654.3	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	3570.2	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N[Si](C)(C)C(C)(C)C)N=CN=C21	4016.7	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3[NH]2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3635.2	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3[NH]2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3654.7	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #2	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3[NH]2)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3937.6	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3734.1	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3729.8	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,3TBDMS,isomer #3	CC(C)N1N=C(C2=CC3=CC(O)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3898.4	Standard polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,4TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3791.5	Semi standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,4TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3794.7	Standard non polar	33892256
2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol,4TBDMS,isomer #1	CC(C)N1N=C(C2=CC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N2[Si](C)(C)C(C)(C)C)C2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3800.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2290000000-760faf05df65da9e1180	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0g4l-4119000000-8c16b43cd0d1d60f04b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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 - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol 10V, Positive-QTOF	splash10-0a4i-0059000000-edcc709057d75c3ccae3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol 20V, Positive-QTOF	splash10-0159-0790000000-a6ad23e273b10fcf174e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol 40V, Positive-QTOF	splash10-001i-0590000000-90fbf08514ab0d56172f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol 10V, Negative-QTOF	splash10-0a4i-0019000000-3ed20523ecbbac3ef2c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol 20V, Negative-QTOF	splash10-0aor-0097000000-6328d8fd776c11091dcc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol 40V, Negative-QTOF	splash10-00kr-0090000000-78af0db737c3e8a745dd	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

21437059

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

90679

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 2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol (HMDB0256714)

MOL for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

3D MOL for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

3D SDF for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

3D-SDF for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

PDB for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

3D PDB for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

SMILES for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

INCHI for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

Structure for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

3D Structure for HMDB0256714 (2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra