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Showing metabocard for 2,6-Diaminopurine (HMDB0245509)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:34:25 UTC
Update Date2021-09-26 22:54:00 UTC
HMDB IDHMDB0245509
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6-Diaminopurine
Description2,6-Diaminopurine, also known as 2-aminoadenine, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 2,6-Diaminopurine has been detected, but not quantified in, broad beans (Vicia faba). This could make 2,6-diaminopurine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2,6-Diaminopurine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-diaminopurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Diaminopurine 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 HMDB0245509 (2,6-Diaminopurine)


  Mrv0541 02241222002D          

 11 12  0  0  0  0            999 V2000
   -1.4437    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  7  2  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245509 (2,6-Diaminopurine)

HMDB0245509
     RDKit          3D
2,6-Diaminopurine
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.2147   -1.0070   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.6425   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.6572   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.0188   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    2.3864   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.0906    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.1478    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -1.1042    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -1.9352    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -1.2400    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -1.5834    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.7898    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -0.4665   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    2.9464    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    2.8766   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    1.0141   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.3692    0.1577 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0245509 (2,6-Diaminopurine)


  Mrv0541 02241222002D          

 11 12  0  0  0  0            999 V2000
   -1.4437    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  7  2  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245509

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(NC=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)

> <INCHI_KEY>
MSSXOMSJDRHRMC-UHFFFAOYSA-N

> <FORMULA>
C5H6N6

> <MOLECULAR_WEIGHT>
150.1413

> <EXACT_MASS>
150.065394222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.895935838558467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purine-2,6-diamine

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.7236101626666666

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.83685616602357

> <JCHEM_PKA_STRONGEST_BASIC>
5.428790120354508

> <JCHEM_POLAR_SURFACE_AREA>
106.5

> <JCHEM_REFRACTIVITY>
42.8659

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diaminopurine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245509 (2,6-Diaminopurine)

HMDB0245509
     RDKit          3D
2,6-Diaminopurine
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.2147   -1.0070   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.6425   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.6572   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.0188   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    2.3864   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.0906    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    0.1478    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -1.1042    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -1.9352    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -1.2400    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -1.5834    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -1.7898    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -0.4665   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    2.9464    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    2.8766   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    1.0141   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.3692    0.1577 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0245509 (2,6-Diaminopurine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.695   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.029   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.029   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.695   1.540   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -0.028   4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.361   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.361   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.306   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.306   3.850   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.695   6.160   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -5.362   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5    7                                                  
CONECT    7    4    8    6                                                  
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10    1                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0245509 (2,6-Diaminopurine)

COMPND    HMDB0245509
HETATM    1  N1  UNL     1       3.215  -1.007  -0.012  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.819  -0.642  -0.004  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.480   0.657  -0.073  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.186   1.019  -0.067  1.00  0.00           C  
HETATM    5  N3  UNL     1      -0.183   2.386  -0.139  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.835   0.091   0.010  1.00  0.00           C  
HETATM    7  N4  UNL     1      -2.179   0.148   0.035  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.664  -1.104   0.119  1.00  0.00           C  
HETATM    9  N5  UNL     1      -1.605  -1.935   0.146  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.444  -1.240   0.080  1.00  0.00           C  
HETATM   11  N6  UNL     1       0.861  -1.583   0.072  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.591  -1.790   0.554  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.876  -0.466  -0.608  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.199   2.946   0.747  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.441   2.877  -1.016  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.758   1.014  -0.003  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.721  -1.369   0.158  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   14   15
CONECT    6    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   11   11
END
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SMILES for HMDB0245509 (2,6-Diaminopurine)

NC1=NC2=C(NC=N2)C(N)=N1
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INCHI for HMDB0245509 (2,6-Diaminopurine)

InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-AminoadenineChEBI
2,6-Diaminopurine sulfateHMDB
Chemical FormulaC5H6N6
Average Molecular Weight150.1413
Monoisotopic Molecular Weight150.065394222
IUPAC Name7H-purine-2,6-diamine
Traditional Name2,6-diaminopurine
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(NC=N2)C(N)=N1
InChI Identifier
InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
InChI KeyMSSXOMSJDRHRMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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-0.4ALOGPS
logP-0.72ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)5.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.5 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.87 m³·mol⁻¹ChemAxon
Polarizability13.9 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]+134.60930932474
DeepCCS[M-H]-130.89230932474
DeepCCS[M-2H]-168.36930932474
DeepCCS[M+Na]+143.90730932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.532859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-128.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-DiaminopurineNC1=NC2=C(NC=N2)C(N)=N12930.1Standard polar33892256
2,6-DiaminopurineNC1=NC2=C(NC=N2)C(N)=N11932.7Standard non polar33892256
2,6-DiaminopurineNC1=NC2=C(NC=N2)C(N)=N12033.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Diaminopurine,1TMS,isomer #1C[Si](C)(C)NC1=NC(N)=C2[NH]C=NC2=N12213.5Semi standard non polar33892256
2,6-Diaminopurine,1TMS,isomer #1C[Si](C)(C)NC1=NC(N)=C2[NH]C=NC2=N12156.0Standard non polar33892256
2,6-Diaminopurine,1TMS,isomer #1C[Si](C)(C)NC1=NC(N)=C2[NH]C=NC2=N13405.3Standard polar33892256
2,6-Diaminopurine,1TMS,isomer #2C[Si](C)(C)NC1=NC(N)=NC2=C1[NH]C=N22235.9Semi standard non polar33892256
2,6-Diaminopurine,1TMS,isomer #2C[Si](C)(C)NC1=NC(N)=NC2=C1[NH]C=N22199.0Standard non polar33892256
2,6-Diaminopurine,1TMS,isomer #2C[Si](C)(C)NC1=NC(N)=NC2=C1[NH]C=N23309.4Standard polar33892256
2,6-Diaminopurine,1TMS,isomer #3C[Si](C)(C)N1C=NC2=NC(N)=NC(N)=C212127.0Semi standard non polar33892256
2,6-Diaminopurine,1TMS,isomer #3C[Si](C)(C)N1C=NC2=NC(N)=NC(N)=C212077.2Standard non polar33892256
2,6-Diaminopurine,1TMS,isomer #3C[Si](C)(C)N1C=NC2=NC(N)=NC(N)=C213204.1Standard polar33892256
2,6-Diaminopurine,2TMS,isomer #1C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2[NH]C=NC2=N12213.2Semi standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #1C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2[NH]C=NC2=N12208.8Standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #1C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2[NH]C=NC2=N13317.4Standard polar33892256
2,6-Diaminopurine,2TMS,isomer #2C[Si](C)(C)N(C1=NC(N)=C2[NH]C=NC2=N1)[Si](C)(C)C2142.9Semi standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #2C[Si](C)(C)N(C1=NC(N)=C2[NH]C=NC2=N1)[Si](C)(C)C2207.7Standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #2C[Si](C)(C)N(C1=NC(N)=C2[NH]C=NC2=N1)[Si](C)(C)C3289.4Standard polar33892256
2,6-Diaminopurine,2TMS,isomer #3C[Si](C)(C)NC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C2204.7Semi standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #3C[Si](C)(C)NC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C2079.1Standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #3C[Si](C)(C)NC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C2956.0Standard polar33892256
2,6-Diaminopurine,2TMS,isomer #4C[Si](C)(C)N(C1=NC(N)=NC2=C1[NH]C=N2)[Si](C)(C)C2176.6Semi standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #4C[Si](C)(C)N(C1=NC(N)=NC2=C1[NH]C=N2)[Si](C)(C)C2217.6Standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #4C[Si](C)(C)N(C1=NC(N)=NC2=C1[NH]C=N2)[Si](C)(C)C3080.5Standard polar33892256
2,6-Diaminopurine,2TMS,isomer #5C[Si](C)(C)NC1=NC(N)=NC2=C1N([Si](C)(C)C)C=N22239.6Semi standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #5C[Si](C)(C)NC1=NC(N)=NC2=C1N([Si](C)(C)C)C=N22118.1Standard non polar33892256
2,6-Diaminopurine,2TMS,isomer #5C[Si](C)(C)NC1=NC(N)=NC2=C1N([Si](C)(C)C)C=N22918.1Standard polar33892256
2,6-Diaminopurine,3TMS,isomer #1C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1[NH]C=N22144.5Semi standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #1C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1[NH]C=N22225.6Standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #1C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1[NH]C=N23091.9Standard polar33892256
2,6-Diaminopurine,3TMS,isomer #2C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N12134.5Semi standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #2C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N12227.0Standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #2C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N12958.3Standard polar33892256
2,6-Diaminopurine,3TMS,isomer #3C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2213.7Semi standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #3C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2063.3Standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #3C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2927.3Standard polar33892256
2,6-Diaminopurine,3TMS,isomer #4C[Si](C)(C)N(C1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C)[Si](C)(C)C2185.2Semi standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #4C[Si](C)(C)N(C1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C)[Si](C)(C)C2172.6Standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #4C[Si](C)(C)N(C1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C)[Si](C)(C)C2826.2Standard polar33892256
2,6-Diaminopurine,3TMS,isomer #5C[Si](C)(C)N(C1=NC(N)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C2175.9Semi standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #5C[Si](C)(C)N(C1=NC(N)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C2210.4Standard non polar33892256
2,6-Diaminopurine,3TMS,isomer #5C[Si](C)(C)N(C1=NC(N)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C2809.6Standard polar33892256
2,6-Diaminopurine,4TMS,isomer #1C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N1)[Si](C)(C)C2170.1Semi standard non polar33892256
2,6-Diaminopurine,4TMS,isomer #1C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N1)[Si](C)(C)C2314.4Standard non polar33892256
2,6-Diaminopurine,4TMS,isomer #1C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N1)[Si](C)(C)C2664.3Standard polar33892256
2,6-Diaminopurine,4TMS,isomer #2C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N([Si](C)(C)C)C=N22228.3Semi standard non polar33892256
2,6-Diaminopurine,4TMS,isomer #2C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N([Si](C)(C)C)C=N22200.1Standard non polar33892256
2,6-Diaminopurine,4TMS,isomer #2C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N([Si](C)(C)C)C=N22668.5Standard polar33892256
2,6-Diaminopurine,4TMS,isomer #3C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2212.0Semi standard non polar33892256
2,6-Diaminopurine,4TMS,isomer #3C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2193.3Standard non polar33892256
2,6-Diaminopurine,4TMS,isomer #3C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2685.5Standard polar33892256
2,6-Diaminopurine,5TMS,isomer #1C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C)[Si](C)(C)C2267.5Semi standard non polar33892256
2,6-Diaminopurine,5TMS,isomer #1C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C)[Si](C)(C)C2339.2Standard non polar33892256
2,6-Diaminopurine,5TMS,isomer #1C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C)[Si](C)(C)C2480.1Standard polar33892256
2,6-Diaminopurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N)=C2[NH]C=NC2=N12444.8Semi standard non polar33892256
2,6-Diaminopurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N)=C2[NH]C=NC2=N12319.1Standard non polar33892256
2,6-Diaminopurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N)=C2[NH]C=NC2=N13479.7Standard polar33892256
2,6-Diaminopurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1[NH]C=N22463.1Semi standard non polar33892256
2,6-Diaminopurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1[NH]C=N22332.0Standard non polar33892256
2,6-Diaminopurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1[NH]C=N23398.0Standard polar33892256
2,6-Diaminopurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC2=NC(N)=NC(N)=C212396.6Semi standard non polar33892256
2,6-Diaminopurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC2=NC(N)=NC(N)=C212238.4Standard non polar33892256
2,6-Diaminopurine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC2=NC(N)=NC(N)=C213310.4Standard polar33892256
2,6-Diaminopurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N12629.9Semi standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N12507.6Standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N13320.1Standard polar33892256
2,6-Diaminopurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2[NH]C=NC2=N1)[Si](C)(C)C(C)(C)C2542.8Semi standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2[NH]C=NC2=N1)[Si](C)(C)C(C)(C)C2596.2Standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2[NH]C=NC2=N1)[Si](C)(C)C(C)(C)C3259.7Standard polar33892256
2,6-Diaminopurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2604.0Semi standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2428.6Standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C3022.7Standard polar33892256
2,6-Diaminopurine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C2554.0Semi standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C2600.3Standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C3090.0Standard polar33892256
2,6-Diaminopurine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22640.9Semi standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22468.3Standard non polar33892256
2,6-Diaminopurine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N23005.4Standard polar33892256
2,6-Diaminopurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1[NH]C=N22714.3Semi standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1[NH]C=N22830.2Standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1[NH]C=N23166.2Standard polar33892256
2,6-Diaminopurine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N12694.5Semi standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N12828.4Standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N13034.7Standard polar33892256
2,6-Diaminopurine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2807.6Semi standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2687.5Standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C3027.5Standard polar33892256
2,6-Diaminopurine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2760.8Semi standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2712.5Standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2930.3Standard polar33892256
2,6-Diaminopurine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C2752.7Semi standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C2745.5Standard non polar33892256
2,6-Diaminopurine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C2926.8Standard polar33892256
2,6-Diaminopurine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N1)[Si](C)(C)C(C)(C)C2853.2Semi standard non polar33892256
2,6-Diaminopurine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N1)[Si](C)(C)C(C)(C)C3094.7Standard non polar33892256
2,6-Diaminopurine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N1)[Si](C)(C)C(C)(C)C2899.4Standard polar33892256
2,6-Diaminopurine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22947.2Semi standard non polar33892256
2,6-Diaminopurine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N23002.7Standard non polar33892256
2,6-Diaminopurine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22919.7Standard polar33892256
2,6-Diaminopurine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2946.4Semi standard non polar33892256
2,6-Diaminopurine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2978.2Standard non polar33892256
2,6-Diaminopurine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2935.8Standard polar33892256
2,6-Diaminopurine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3106.0Semi standard non polar33892256
2,6-Diaminopurine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3239.1Standard non polar33892256
2,6-Diaminopurine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2864.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diaminopurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-80208e89a88e96a7381e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diaminopurine 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 - 2,6-Diaminopurine 10V, Positive-QTOFsplash10-0udi-0900000000-5994e3cb52392a525a552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 20V, Positive-QTOFsplash10-0udi-0900000000-ebd9f597113da76ef2d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 40V, Positive-QTOFsplash10-001i-8900000000-466b467bd5a2165d97db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 10V, Negative-QTOFsplash10-0002-0900000000-9caa783df62a5e887fa32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 20V, Negative-QTOFsplash10-052b-2900000000-d42a8883f3294f809e742016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 40V, Negative-QTOFsplash10-055f-9400000000-d1895d5c46c7911db0f62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 10V, Positive-QTOFsplash10-0udi-0900000000-a9cfb2111c3f0eb5fd292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 20V, Positive-QTOFsplash10-0udi-0900000000-0b4bded86ac718b85c982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 40V, Positive-QTOFsplash10-0a4l-9400000000-d96f3e61d45a5cdf9ef52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 10V, Negative-QTOFsplash10-0002-0900000000-12d1315874ca6d9d1b332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 20V, Negative-QTOFsplash10-0002-2900000000-0d9eabd796c3d55464e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diaminopurine 40V, Negative-QTOFsplash10-05mo-9300000000-6641c1d9316ce07771232021-10-12Wishart 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 IDFDB007480
KNApSAcK IDNot Available
Chemspider ID28738
KEGG Compound IDNot Available
BioCyc IDCPD0-2060
BiGG IDNot Available
Wikipedia Link2,6-Diaminopurine
METLIN IDNot Available
PubChem Compound30976
PDB IDNot Available
ChEBI ID40235
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1166141
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 ]