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Showing metabocard for 2-Amino-6-chloropurine (HMDB0245001)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:06:59 UTC
Update Date2021-09-26 22:53:09 UTC
HMDB IDHMDB0245001
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-6-chloropurine
Description6-chloroguanine belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review a small amount of articles have been published on 6-chloroguanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-6-chloropurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-6-chloropurine 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 HMDB0245001 (2-Amino-6-chloropurine)


  Mrv0541 05031422492D          

 11 12  0  0  0  0            999 V2000
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
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3D MOL for HMDB0245001 (2-Amino-6-chloropurine)

HMDB0245001
     RDKit          3D
2-Amino-6-chloropurine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.7215   -1.0903   -0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4780   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.1954   -0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.6203    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -1.0815    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.0417    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.1097    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.8464    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    1.5399   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    3.2912   -0.0102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.8645   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.1286   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -2.2530   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -0.1665    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    1.4036   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11  2  1  0
  8  4  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
 11 15  1  0
M  END
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3D SDF for HMDB0245001 (2-Amino-6-chloropurine)


  Mrv0541 05031422492D          

 11 12  0  0  0  0            999 V2000
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245001

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C2N=CN=C2NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

> <INCHI_KEY>
RYYIULNRIVUMTQ-UHFFFAOYSA-N

> <FORMULA>
C5H4ClN5

> <MOLECULAR_WEIGHT>
169.572

> <EXACT_MASS>
169.01552286

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.624345271067746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-2,3-dihydro-1H-purin-2-imine

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.40655930066666657

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.435418009102413

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.274069831562459

> <JCHEM_PKA_STRONGEST_BASIC>
14.080549048895318

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
61.0839

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-1,3-dihydropurin-2-imine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245001 (2-Amino-6-chloropurine)

HMDB0245001
     RDKit          3D
2-Amino-6-chloropurine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.7215   -1.0903   -0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4780   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.1954   -0.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.6203    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -1.0815    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.0417    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.1097    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.8464    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    1.5399   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    3.2912   -0.0102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.8645   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.1286   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -2.2530   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -0.1665    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    1.4036   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11  2  1  0
  8  4  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
 11 15  1  0
M  END
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PDB for HMDB0245001 (2-Amino-6-chloropurine)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    8    9                                                       
CONECT    2    3    4    8                                                  
CONECT    3    2    6   10                                                  
CONECT    4    2    9   11                                                  
CONECT    5    7   10   11                                                  
CONECT    6    3                                                            
CONECT    7    5                                                            
CONECT    8    1    2                                                       
CONECT    9    1    4                                                       
CONECT   10    3    5                                                       
CONECT   11    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0245001 (2-Amino-6-chloropurine)

COMPND    HMDB0245001
HETATM    1  N1  UNL     1      -2.722  -1.090  -0.136  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.593  -0.478  -0.080  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.473  -1.195  -0.024  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.744  -0.620   0.037  1.00  0.00           C  
HETATM    5  N3  UNL     1       2.004  -1.082   0.099  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.852  -0.042   0.142  1.00  0.00           C  
HETATM    7  N4  UNL     1       2.156   1.110   0.108  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.842   0.846   0.043  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.327   1.540  -0.015  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -0.255   3.291  -0.010  1.00  0.00          CL  
HETATM   11  N5  UNL     1      -1.488   0.865  -0.074  1.00  0.00           N  
HETATM   12  H1  UNL     1      -2.755  -2.129  -0.139  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.549  -2.253  -0.029  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.943  -0.166   0.196  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.380   1.404  -0.118  1.00  0.00           H  
CONECT    1    2    2   12
CONECT    2    3   11
CONECT    3    4   13
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   11
CONECT   11   15
END
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SMILES for HMDB0245001 (2-Amino-6-chloropurine)

ClC1=C2N=CN=C2NC(=N)N1
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INCHI for HMDB0245001 (2-Amino-6-chloropurine)

InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-6-chloropurineChEBI
2-Amino-6-chlorpurineChEBI
6-Chloro-2-aminopurineChEBI
6-Chloro-7H-purin-2-ylamineChEBI
Chemical FormulaC5H4ClN5
Average Molecular Weight169.572
Monoisotopic Molecular Weight169.01552286
IUPAC Name6-chloro-2,3-dihydro-1H-purin-2-imine
Traditional Name6-chloro-1,3-dihydropurin-2-imine
CAS Registry NumberNot Available
SMILES
ClC1=C2N=CN=C2NC(=N)N1
InChI Identifier
InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
InChI KeyRYYIULNRIVUMTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurines and purine derivatives
Alternative Parents
Substituents
  • Purine
  • Aminopyrimidine
  • Halopyrimidine
  • Aryl chloride
  • Aryl halide
  • Pyrimidine
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-0.08ALOGPS
logP-0.41ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.27ChemAxon
pKa (Strongest Basic)14.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area72.63 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.08 m³·mol⁻¹ChemAxon
Polarizability14.62 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]+132.73130932474
DeepCCS[M-H]-130.13130932474
DeepCCS[M-2H]-166.30430932474
DeepCCS[M+Na]+141.55530932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.232859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.232859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-130.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.6578 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1061.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid63.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid272.1 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 Acid376.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)172.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid569.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid265.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid760.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid178.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid168.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate434.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA292.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water234.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-6-chloropurineClC1=C2N=CN=C2NC(=N)N12977.7Standard polar33892256
2-Amino-6-chloropurineClC1=C2N=CN=C2NC(=N)N11785.4Standard non polar33892256
2-Amino-6-chloropurineClC1=C2N=CN=C2NC(=N)N12118.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-6-chloropurine,1TMS,isomer #1C[Si](C)(C)N1C2=NC=NC2=C(Cl)[NH]C1=N1943.0Semi standard non polar33892256
2-Amino-6-chloropurine,1TMS,isomer #1C[Si](C)(C)N1C2=NC=NC2=C(Cl)[NH]C1=N1974.3Standard non polar33892256
2-Amino-6-chloropurine,1TMS,isomer #1C[Si](C)(C)N1C2=NC=NC2=C(Cl)[NH]C1=N2904.1Standard polar33892256
2-Amino-6-chloropurine,1TMS,isomer #2C[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)[NH]11875.5Semi standard non polar33892256
2-Amino-6-chloropurine,1TMS,isomer #2C[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)[NH]11920.9Standard non polar33892256
2-Amino-6-chloropurine,1TMS,isomer #2C[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)[NH]12891.5Standard polar33892256
2-Amino-6-chloropurine,1TMS,isomer #3C[Si](C)(C)N1C(Cl)=C2N=CN=C2[NH]C1=N1975.9Semi standard non polar33892256
2-Amino-6-chloropurine,1TMS,isomer #3C[Si](C)(C)N1C(Cl)=C2N=CN=C2[NH]C1=N1953.3Standard non polar33892256
2-Amino-6-chloropurine,1TMS,isomer #3C[Si](C)(C)N1C(Cl)=C2N=CN=C2[NH]C1=N2955.6Standard polar33892256
2-Amino-6-chloropurine,2TMS,isomer #1C[Si](C)(C)N1C2=NC=NC2=C(Cl)N([Si](C)(C)C)C1=N1997.3Semi standard non polar33892256
2-Amino-6-chloropurine,2TMS,isomer #1C[Si](C)(C)N1C2=NC=NC2=C(Cl)N([Si](C)(C)C)C1=N2012.8Standard non polar33892256
2-Amino-6-chloropurine,2TMS,isomer #1C[Si](C)(C)N1C2=NC=NC2=C(Cl)N([Si](C)(C)C)C1=N2571.7Standard polar33892256
2-Amino-6-chloropurine,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C(Cl)=C2N=CN=C2N1[Si](C)(C)C1954.9Semi standard non polar33892256
2-Amino-6-chloropurine,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C(Cl)=C2N=CN=C2N1[Si](C)(C)C2050.6Standard non polar33892256
2-Amino-6-chloropurine,2TMS,isomer #2C[Si](C)(C)N=C1[NH]C(Cl)=C2N=CN=C2N1[Si](C)(C)C2545.7Standard polar33892256
2-Amino-6-chloropurine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)N1[Si](C)(C)C1967.2Semi standard non polar33892256
2-Amino-6-chloropurine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)N1[Si](C)(C)C2019.2Standard non polar33892256
2-Amino-6-chloropurine,2TMS,isomer #3C[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)N1[Si](C)(C)C2629.7Standard polar33892256
2-Amino-6-chloropurine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C2=NC=NC2=C(Cl)N1[Si](C)(C)C2069.2Semi standard non polar33892256
2-Amino-6-chloropurine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C2=NC=NC2=C(Cl)N1[Si](C)(C)C2000.4Standard non polar33892256
2-Amino-6-chloropurine,3TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)C2=NC=NC2=C(Cl)N1[Si](C)(C)C2283.0Standard polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C(Cl)[NH]C1=N2171.8Semi standard non polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C(Cl)[NH]C1=N2158.4Standard non polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C(Cl)[NH]C1=N2869.1Standard polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)[NH]12120.0Semi standard non polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)[NH]12111.8Standard non polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)[NH]12948.4Standard polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(Cl)=C2N=CN=C2[NH]C1=N2206.6Semi standard non polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(Cl)=C2N=CN=C2[NH]C1=N2129.0Standard non polar33892256
2-Amino-6-chloropurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(Cl)=C2N=CN=C2[NH]C1=N2945.6Standard polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C(Cl)N([Si](C)(C)C(C)(C)C)C1=N2428.9Semi standard non polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C(Cl)N([Si](C)(C)C(C)(C)C)C1=N2394.1Standard non polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2=NC=NC2=C(Cl)N([Si](C)(C)C(C)(C)C)C1=N2579.1Standard polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2309.1Semi standard non polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2448.3Standard non polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(Cl)=C2N=CN=C2N1[Si](C)(C)C(C)(C)C2579.3Standard polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)N1[Si](C)(C)C(C)(C)C2374.0Semi standard non polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)N1[Si](C)(C)C(C)(C)C2420.1Standard non polar33892256
2-Amino-6-chloropurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]C2=NC=NC2=C(Cl)N1[Si](C)(C)C(C)(C)C2667.0Standard polar33892256
2-Amino-6-chloropurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2=NC=NC2=C(Cl)N1[Si](C)(C)C(C)(C)C2569.8Semi standard non polar33892256
2-Amino-6-chloropurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2=NC=NC2=C(Cl)N1[Si](C)(C)C(C)(C)C2638.1Standard non polar33892256
2-Amino-6-chloropurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C2=NC=NC2=C(Cl)N1[Si](C)(C)C(C)(C)C2534.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-6-chloropurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-3900000000-65dee13c81579cb6edf62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-6-chloropurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-chloropurine 10V, Positive-QTOFsplash10-00di-0900000000-fa3ec9f7b8f59958cd432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-chloropurine 20V, Positive-QTOFsplash10-00di-0900000000-fa3ec9f7b8f59958cd432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-chloropurine 40V, Positive-QTOFsplash10-0l0x-2900000000-ca9f44345b53c2d51dfe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-chloropurine 10V, Negative-QTOFsplash10-0159-0900000000-5e9a657eb6a106d92ccc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-chloropurine 20V, Negative-QTOFsplash10-001i-1900000000-09e8dc0afb53105c6a3e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-chloropurine 40V, Negative-QTOFsplash10-053r-3900000000-7636662d74cd4796693d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
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 ID4514474
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25144
PDB IDNot Available
ChEBI ID72345
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 ]