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Showing metabocard for 2-Amino-6-methoxypurine (HMDB0245002)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:07:02 UTC
Update Date2021-09-26 22:53:09 UTC
HMDB IDHMDB0245002
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-6-methoxypurine
Description2-Amino-6-methoxypurine, also known as O-(6)-methylguanine or 6-methoxy-1H-purine-2-amine, belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a small amount of articles have been published on 2-Amino-6-methoxypurine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-6-methoxypurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-6-methoxypurine 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 HMDB0245002 (2-Amino-6-methoxypurine)


  Mrv0541 05031422492D          

 12 13  0  0  0  0            999 V2000
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    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
    0.6411   -1.1104    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   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    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
    1.3556   -1.5229    0.0000 N   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
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
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3D MOL for HMDB0245002 (2-Amino-6-methoxypurine)

HMDB0245002
     RDKit          3D
2-Amino-6-methoxypurine
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.2546   -0.5789    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.1634    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -0.3140   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.0214   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    1.8381   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    3.1162   -0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.2727   -0.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.0597   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.8494   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -2.1327   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -2.1598   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.8997   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.0917   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.3993    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.1849    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    3.8021   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.8826   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -0.4731   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -2.9964   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0245002 (2-Amino-6-methoxypurine)


  Mrv0541 05031422492D          

 12 13  0  0  0  0            999 V2000
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    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
    0.6411   -1.1104    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   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    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
    1.3556   -1.5229    0.0000 N   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
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245002

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC(=N)NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
BXJHWYVXLGLDMZ-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.1527

> <EXACT_MASS>
165.065059871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.401837023060882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-3,9-dihydro-2H-purin-2-imine

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.3370914039999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.878604505592797

> <JCHEM_PKA_STRONGEST_BASIC>
5.2629403025781505

> <JCHEM_POLAR_SURFACE_AREA>
86.15

> <JCHEM_REFRACTIVITY>
53.3571

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-O-methylguanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245002 (2-Amino-6-methoxypurine)

HMDB0245002
     RDKit          3D
2-Amino-6-methoxypurine
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.2546   -0.5789    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.1634    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -0.3140   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.0214   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    1.8381   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    3.1162   -0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.2727   -0.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.0597   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.8494   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -2.1327   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -2.1598   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.8997   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.0917   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.3993    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.1849    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    3.8021   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.8826   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -0.4731   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -2.9964   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0245002 (2-Amino-6-methoxypurine)

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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    8    9                                                       
CONECT    3    4    5    8                                                  
CONECT    4    3    9   10                                                  
CONECT    5    3   11   12                                                  
CONECT    6    7   10   11                                                  
CONECT    7    6                                                            
CONECT    8    2    3                                                       
CONECT    9    2    4                                                       
CONECT   10    4    6                                                       
CONECT   11    5    6                                                       
CONECT   12    1    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0245002 (2-Amino-6-methoxypurine)

COMPND    HMDB0245002
HETATM    1  C1  UNL     1       3.255  -0.579   0.058  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.952  -1.163   0.025  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.862  -0.314  -0.136  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.010   1.021  -0.259  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.046   1.838  -0.415  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.143   3.116  -0.529  1.00  0.00           N  
HETATM    7  N3  UNL     1      -1.264   1.273  -0.443  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.472  -0.060  -0.325  1.00  0.00           C  
HETATM    9  N4  UNL     1      -2.563  -0.849  -0.322  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.193  -2.133  -0.168  1.00  0.00           C  
HETATM   11  N5  UNL     1      -0.848  -2.160  -0.071  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.390  -0.900  -0.165  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.481  -0.092  -0.934  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.962  -1.399   0.259  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.222   0.185   0.868  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.605   3.802  -0.650  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.101   1.883  -0.563  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.535  -0.473  -0.428  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.871  -2.996  -0.129  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5
CONECT    5    6    6    7
CONECT    6   16
CONECT    7    8   17
CONECT    8    9   12   12
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12
END
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SMILES for HMDB0245002 (2-Amino-6-methoxypurine)

COC1=NC(=N)NC2=C1N=CN2
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INCHI for HMDB0245002 (2-Amino-6-methoxypurine)

InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Methoxy-1H-purine-2-amineChEBI
6-MethoxyguanineChEBI
O-(6)-MethylguanineChEBI
O(6)-MethylguanineChEBI
O6-MethylguanineHMDB
6-MethylguanineHMDB
2-amino-6-MethoxypurineChEBI
Chemical FormulaC6H7N5O
Average Molecular Weight165.1527
Monoisotopic Molecular Weight165.065059871
IUPAC Name6-methoxy-3,9-dihydro-2H-purin-2-imine
Traditional Name6-O-methylguanine
CAS Registry NumberNot Available
SMILES
COC1=NC(=N)NC2=C1N=CN2
InChI Identifier
InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
InChI KeyBXJHWYVXLGLDMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. 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 ParentHypoxanthines
Alternative Parents
Substituents
  • Hypoxanthine
  • Alkyl aryl ether
  • Aminopyrimidine
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.56ALOGPS
logP-0.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.88ChemAxon
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.36 m³·mol⁻¹ChemAxon
Polarizability15.4 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]+134.3130932474
DeepCCS[M-H]-131.10430932474
DeepCCS[M-2H]-168.10830932474
DeepCCS[M+Na]+143.46230932474
AllCCS[M+H]+138.432859911
AllCCS[M+H-H2O]+134.132859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-131.932859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-6-methoxypurineCOC1=NC(=N)NC2=C1N=CN22791.1Standard polar33892256
2-Amino-6-methoxypurineCOC1=NC(=N)NC2=C1N=CN21992.3Standard non polar33892256
2-Amino-6-methoxypurineCOC1=NC(=N)NC2=C1N=CN22062.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-6-methoxypurine,1TMS,isomer #1COC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=C[NH]21916.5Semi standard non polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #1COC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=C[NH]22025.3Standard non polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #1COC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=C[NH]23257.3Standard polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #2COC1=NC(=N)N([Si](C)(C)C)C2=C1N=C[NH]21963.0Semi standard non polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #2COC1=NC(=N)N([Si](C)(C)C)C2=C1N=C[NH]21987.4Standard non polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #2COC1=NC(=N)N([Si](C)(C)C)C2=C1N=C[NH]23279.6Standard polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #3COC1=NC(=N)[NH]C2=C1N=CN2[Si](C)(C)C1978.7Semi standard non polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #3COC1=NC(=N)[NH]C2=C1N=CN2[Si](C)(C)C1993.2Standard non polar33892256
2-Amino-6-methoxypurine,1TMS,isomer #3COC1=NC(=N)[NH]C2=C1N=CN2[Si](C)(C)C3257.4Standard polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #1COC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=C[NH]21970.9Semi standard non polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #1COC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=C[NH]22084.8Standard non polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #1COC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=C[NH]22917.3Standard polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #2COC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[Si](C)(C)C1933.5Semi standard non polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #2COC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[Si](C)(C)C2105.2Standard non polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #2COC1=NC(=N[Si](C)(C)C)[NH]C2=C1N=CN2[Si](C)(C)C2958.1Standard polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #3COC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[Si](C)(C)C1956.3Semi standard non polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #3COC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[Si](C)(C)C2056.4Standard non polar33892256
2-Amino-6-methoxypurine,2TMS,isomer #3COC1=NC(=N)N([Si](C)(C)C)C2=C1N=CN2[Si](C)(C)C2954.7Standard polar33892256
2-Amino-6-methoxypurine,3TMS,isomer #1COC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[Si](C)(C)C2040.6Semi standard non polar33892256
2-Amino-6-methoxypurine,3TMS,isomer #1COC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[Si](C)(C)C2084.0Standard non polar33892256
2-Amino-6-methoxypurine,3TMS,isomer #1COC1=NC(=N[Si](C)(C)C)N([Si](C)(C)C)C2=C1N=CN2[Si](C)(C)C2690.3Standard polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=C[NH]22168.3Semi standard non polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=C[NH]22224.9Standard non polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=C[NH]23288.4Standard polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #2COC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C[NH]22133.6Semi standard non polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #2COC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C[NH]22179.0Standard non polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #2COC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=C[NH]23234.8Standard polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #3COC1=NC(=N)[NH]C2=C1N=CN2[Si](C)(C)C(C)(C)C2200.3Semi standard non polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #3COC1=NC(=N)[NH]C2=C1N=CN2[Si](C)(C)C(C)(C)C2190.5Standard non polar33892256
2-Amino-6-methoxypurine,1TBDMS,isomer #3COC1=NC(=N)[NH]C2=C1N=CN2[Si](C)(C)C(C)(C)C3304.8Standard polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=C[NH]22356.5Semi standard non polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=C[NH]22459.7Standard non polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=C[NH]22915.2Standard polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #2COC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[Si](C)(C)C(C)(C)C2372.5Semi standard non polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #2COC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[Si](C)(C)C(C)(C)C2471.4Standard non polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #2COC1=NC(=N[Si](C)(C)C(C)(C)C)[NH]C2=C1N=CN2[Si](C)(C)C(C)(C)C2991.2Standard polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #3COC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[Si](C)(C)C(C)(C)C2355.3Semi standard non polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #3COC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[Si](C)(C)C(C)(C)C2451.6Standard non polar33892256
2-Amino-6-methoxypurine,2TBDMS,isomer #3COC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[Si](C)(C)C(C)(C)C2987.5Standard polar33892256
2-Amino-6-methoxypurine,3TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[Si](C)(C)C(C)(C)C2568.2Semi standard non polar33892256
2-Amino-6-methoxypurine,3TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[Si](C)(C)C(C)(C)C2660.6Standard non polar33892256
2-Amino-6-methoxypurine,3TBDMS,isomer #1COC1=NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1N=CN2[Si](C)(C)C(C)(C)C2827.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-6-methoxypurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00m0-2900000000-398edee1515b94d58cdb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-6-methoxypurine 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-methoxypurine 10V, Positive-QTOFsplash10-014i-0900000000-f5ef9704d5e397cd74492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 20V, Positive-QTOFsplash10-014i-0900000000-dcd4b3406016ec545ecf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 40V, Positive-QTOFsplash10-053r-2900000000-ecdc42de6a212c28bdb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 10V, Negative-QTOFsplash10-03di-0900000000-44b8935cd0a14254518b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 20V, Negative-QTOFsplash10-03e9-0900000000-2dc830f7eebc50ea30712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 40V, Negative-QTOFsplash10-0a6u-9100000000-fef04240513f89db1ceb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 10V, Positive-QTOFsplash10-014i-0900000000-7f20cf9333bbb1eb98e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 20V, Positive-QTOFsplash10-014i-0900000000-20ce136b99632e9d59a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 40V, Positive-QTOFsplash10-0a59-9100000000-e0df9e6b94989688a4d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 10V, Negative-QTOFsplash10-03di-0900000000-11e5406fb2e0acd600c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 20V, Negative-QTOFsplash10-03e9-1900000000-992be0859a60c1e245882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-6-methoxypurine 40V, Negative-QTOFsplash10-066r-9300000000-8aa422a3ae4b12fd07362021-10-12Wishart 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 ID58766
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link6-O-Methylguanine
METLIN IDNot Available
PubChem Compound65275
PDB IDNot Available
ChEBI ID20689
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 ]