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Showing metabocard for 1H-Pyrazolo[3,4-d]pyrimidin-4-amine (HMDB0244899)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:01:26 UTC
Update Date2021-09-26 22:53:00 UTC
HMDB IDHMDB0244899
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Pyrazolo[3,4-d]pyrimidin-4-amine
Description1H-Pyrazolo[3,4-d]pyrimidin-4-amine, also known as 4-aminopyrazolo(3,4-D)pyrimidine or 4APP-4, belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring. Based on a literature review a significant number of articles have been published on 1H-Pyrazolo[3,4-d]pyrimidin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-pyrazolo[3,4-d]pyrimidin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Pyrazolo[3,4-d]pyrimidin-4-amine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)


  Mrv1652309112100012D          

 10 11  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
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3D MOL for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)

HMDB0244899
     RDKit          3D
1H-Pyrazolo[3,4-d]pyrimidin-4-amine
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3627   -0.0812    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    0.4689    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    1.7784    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    2.2518    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.4120   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    0.0867   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -0.9927   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.0950   -0.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -1.7574   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.3892   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.1878   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.4137    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186    3.3209    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -0.9568   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -2.4450   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  7 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)


  Mrv1652309112100012D          

 10 11  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244899

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1C=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
LHCPRYRLDOSKHK-UHFFFAOYSA-N

> <FORMULA>
C5H5N5

> <MOLECULAR_WEIGHT>
135.13

> <EXACT_MASS>
135.054495181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.180195146664904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.4942090406666666

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.103101818239168

> <JCHEM_PKA_STRONGEST_BASIC>
4.277993889870844

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
37.7039

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)

HMDB0244899
     RDKit          3D
1H-Pyrazolo[3,4-d]pyrimidin-4-amine
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3627   -0.0812    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    0.4689    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    1.7784    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    2.2518    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.4120   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    0.0867   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -0.9927   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.0950   -0.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -1.7574   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.3892   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.1878   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.4137    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186    3.3209    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -0.9568   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -2.4450   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.530   1.777   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)

COMPND    HMDB0244899
HETATM    1  N1  UNL     1       2.363  -0.081   0.262  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.059   0.469   0.167  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.796   1.778   0.273  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.481   2.252   0.173  1.00  0.00           C  
HETATM    5  N3  UNL     1      -1.513   1.412  -0.035  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.311   0.087  -0.150  1.00  0.00           C  
HETATM    7  N4  UNL     1      -2.106  -0.993  -0.356  1.00  0.00           N  
HETATM    8  N5  UNL     1      -1.397  -2.095  -0.388  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.106  -1.757  -0.202  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.002  -0.389  -0.046  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.022  -0.188  -0.525  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.702  -0.414   1.206  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.619   3.321   0.269  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.160  -0.957  -0.475  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.750  -2.445  -0.174  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6
CONECT    6    7   10   10
CONECT    7    8   14
CONECT    8    9    9
CONECT    9   10   15
END
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SMILES for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)

NC1=NC=NC2=C1C=NN2
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INCHI for HMDB0244899 (1H-Pyrazolo[3,4-d]pyrimidin-4-amine)

InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Aminopyrazolo(3,4-D)pyrimidineHMDB
4APP-4HMDB
AminopurinolHMDB
Chemical FormulaC5H5N5
Average Molecular Weight135.13
Monoisotopic Molecular Weight135.054495181
IUPAC Name1H-pyrazolo[3,4-d]pyrimidin-4-amine
Traditional Name1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS Registry NumberNot Available
SMILES
NC1=NC=NC2=C1C=NN2
InChI Identifier
InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)
InChI KeyLHCPRYRLDOSKHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrazolopyrimidines
Sub ClassPyrazolo[3,4-d]pyrimidines
Direct ParentPyrazolo[3,4-d]pyrimidines
Alternative Parents
Substituents
  • Pyrazolo[3,4-d]pyrimidine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.2ALOGPS
logP-0.49ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.48 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.7 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.1330932474
DeepCCS[M-H]-126.09430932474
DeepCCS[M-2H]-161.82830932474
DeepCCS[M+Na]+136.45830932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-122.132859911
AllCCS[M+Na-2H]-123.532859911
AllCCS[M+HCOO]-125.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20227.9768 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.75 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid459.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid294.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid270.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid235.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)673.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid524.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid33.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid594.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid187.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid200.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate581.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA308.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water133.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-Pyrazolo[3,4-d]pyrimidin-4-amineNC1=NC=NC2=C1C=NN22601.2Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amineNC1=NC=NC2=C1C=NN21624.3Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amineNC1=NC=NC2=C1C=NN21728.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1C=N[NH]21902.4Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1C=N[NH]21817.0Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1C=N[NH]22785.1Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #2C[Si](C)(C)N1N=CC2=C(N)N=CN=C211693.8Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #2C[Si](C)(C)N1N=CC2=C(N)N=CN=C211673.7Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TMS,isomer #2C[Si](C)(C)N1N=CC2=C(N)N=CN=C212763.1Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #1C[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C1809.4Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #1C[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C1882.6Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #1C[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C2549.8Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C1811.0Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C1769.8Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C2594.3Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TMS,isomer #1C[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C1847.8Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TMS,isomer #1C[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C1855.1Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TMS,isomer #1C[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C2292.3Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=N[NH]22126.4Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=N[NH]21977.4Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=N[NH]22866.7Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CC2=C(N)N=CN=C211995.3Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CC2=C(N)N=CN=C211858.4Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CC2=C(N)N=CN=C212793.5Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C2239.0Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C2276.2Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C2629.2Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C2221.7Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C2154.9Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C2618.5Standard polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2384.5Semi standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2483.8Standard non polar33892256
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2486.9Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID67952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75420
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]