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Showing metabocard for N-Methyl-N-nitroso-1H-purin-6-amine (HMDB0247094)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:06:35 UTC
Update Date2021-09-26 22:56:34 UTC
HMDB IDHMDB0247094
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methyl-N-nitroso-1H-purin-6-amine
Description6-Mna belongs to the class of organic compounds known as 6-alkylaminopurines. 6-alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 6-Mna. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-n-nitroso-1h-purin-6-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methyl-N-nitroso-1H-purin-6-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 HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-amine)


  Mrv1652309112102062D          

 13 14  0  0  0  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-amine)

HMDB0247094
     RDKit          3D
N-Methyl-N-nitroso-1H-purin-6-amine
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.7702    0.1687    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.4527    0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -1.8310    0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -2.4381    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.3967   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.7338   -0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    2.5789   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    2.0426   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.7149   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -0.0703   -0.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -1.3696   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.3975   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -0.1414   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.3411   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    0.0192    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    1.2565   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    3.6690   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -2.2477   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -2.2910    0.0191 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13  9  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  0
M  END
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3D SDF for HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-amine)


  Mrv1652309112102062D          

 13 14  0  0  0  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247094

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(N=O)C1=NC=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

> <INCHI_KEY>
HTWGDSKVENTDTB-UHFFFAOYSA-N

> <FORMULA>
C6H6N6O

> <MOLECULAR_WEIGHT>
178.155

> <EXACT_MASS>
178.060308837

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.675646776956244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-nitroso-7H-purin-6-amine

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.021217821666666567

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.287805035844954

> <JCHEM_PKA_STRONGEST_BASIC>
1.9480138410220702

> <JCHEM_POLAR_SURFACE_AREA>
87.13

> <JCHEM_REFRACTIVITY>
47.289199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-nitroso-7H-purin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-amine)

HMDB0247094
     RDKit          3D
N-Methyl-N-nitroso-1H-purin-6-amine
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.7702    0.1687    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.4527    0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -1.8310    0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -2.4381    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.3967   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.7338   -0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    2.5789   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    2.0426   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.7149   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -0.0703   -0.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -1.3696   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.3975   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -0.1414   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -0.3411   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    0.0192    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    1.2565   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    3.6690   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -2.2477   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -2.2910    0.0191 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13  9  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  7 17  1  0
 11 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-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       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       7.454   4.620   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       7.454   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    2   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-amine)

COMPND    HMDB0247094
HETATM    1  C1  UNL     1       2.770   0.169   0.071  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.443  -0.453   0.040  1.00  0.00           N  
HETATM    3  N2  UNL     1       1.416  -1.831   0.101  1.00  0.00           N  
HETATM    4  O1  UNL     1       1.876  -2.438   1.111  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.312   0.397  -0.049  1.00  0.00           C  
HETATM    6  N3  UNL     1       0.450   1.734  -0.103  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.590   2.579  -0.188  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.822   2.043  -0.218  1.00  0.00           N  
HETATM    9  C4  UNL     1      -2.044   0.715  -0.168  1.00  0.00           C  
HETATM   10  N5  UNL     1      -3.136  -0.070  -0.181  1.00  0.00           N  
HETATM   11  C5  UNL     1      -2.802  -1.370  -0.107  1.00  0.00           C  
HETATM   12  N6  UNL     1      -1.441  -1.397  -0.046  1.00  0.00           N  
HETATM   13  C6  UNL     1      -0.965  -0.141  -0.081  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.356  -0.341  -0.728  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.255   0.019   1.058  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.706   1.256  -0.202  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.445   3.669  -0.231  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.441  -2.248  -0.096  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.897  -2.291   0.019  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    5
CONECT    3    4    4
CONECT    5    6    6   13
CONECT    6    7
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   13   13
CONECT   10   11   11
CONECT   11   12   18
CONECT   12   13   19
END
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SMILES for HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-amine)

CN(N=O)C1=NC=NC2=C1NC=N2
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INCHI for HMDB0247094 (N-Methyl-N-nitroso-1H-purin-6-amine)

InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N(6)-(Methylnitroso)adenosineMeSH
Chemical FormulaC6H6N6O
Average Molecular Weight178.155
Monoisotopic Molecular Weight178.060308837
IUPAC NameN-methyl-N-nitroso-7H-purin-6-amine
Traditional NameN-methyl-N-nitroso-7H-purin-6-amine
CAS Registry NumberNot Available
SMILES
CN(N=O)C1=NC=NC2=C1NC=N2
InChI Identifier
InChI=1S/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChI KeyHTWGDSKVENTDTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. 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-alkylaminopurines
Alternative Parents
Substituents
  • 6-alkylaminopurine
  • Pyrimidine
  • Imidolactam
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organic n-nitroso compound
  • Azacycle
  • Organic nitroso compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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-0.02ALOGPS
logP-0.021ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)1.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.29 m³·mol⁻¹ChemAxon
Polarizability15.68 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]+131.88630932474
DeepCCS[M-H]-129.46130932474
DeepCCS[M-2H]-165.23430932474
DeepCCS[M+Na]+140.16730932474
AllCCS[M+H]+138.732859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methyl-N-nitroso-1H-purin-6-amineCN(N=O)C1=NC=NC2=C1NC=N22439.8Standard polar33892256
N-Methyl-N-nitroso-1H-purin-6-amineCN(N=O)C1=NC=NC2=C1NC=N21978.5Standard non polar33892256
N-Methyl-N-nitroso-1H-purin-6-amineCN(N=O)C1=NC=NC2=C1NC=N22006.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methyl-N-nitroso-1H-purin-6-amine,1TMS,isomer #1CN(N=O)C1=NC=NC2=C1N([Si](C)(C)C)C=N21993.8Semi standard non polar33892256
N-Methyl-N-nitroso-1H-purin-6-amine,1TMS,isomer #1CN(N=O)C1=NC=NC2=C1N([Si](C)(C)C)C=N21924.0Standard non polar33892256
N-Methyl-N-nitroso-1H-purin-6-amine,1TMS,isomer #1CN(N=O)C1=NC=NC2=C1N([Si](C)(C)C)C=N23143.0Standard polar33892256
N-Methyl-N-nitroso-1H-purin-6-amine,1TBDMS,isomer #1CN(N=O)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22193.3Semi standard non polar33892256
N-Methyl-N-nitroso-1H-purin-6-amine,1TBDMS,isomer #1CN(N=O)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22116.3Standard non polar33892256
N-Methyl-N-nitroso-1H-purin-6-amine,1TBDMS,isomer #1CN(N=O)C1=NC=NC2=C1N([Si](C)(C)C(C)(C)C)C=N23180.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-N-nitroso-1H-purin-6-amine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fft-2900000000-7788ff6a9263d87755a92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-N-nitroso-1H-purin-6-amine 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 - N-Methyl-N-nitroso-1H-purin-6-amine 10V, Positive-QTOFsplash10-004i-0900000000-41ebcefbc509fa3d74dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-nitroso-1H-purin-6-amine 20V, Positive-QTOFsplash10-004j-0900000000-79876905550ce357d96d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-nitroso-1H-purin-6-amine 40V, Positive-QTOFsplash10-0ukc-9600000000-d7c9b6538480877e44dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-nitroso-1H-purin-6-amine 10V, Negative-QTOFsplash10-004i-0900000000-cdebc68ff823ec52e5a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-nitroso-1H-purin-6-amine 20V, Negative-QTOFsplash10-004i-0900000000-a8ceac88a408f7dc6df12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-nitroso-1H-purin-6-amine 40V, Negative-QTOFsplash10-014i-2900000000-5e31d2c15693b340b0492021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID28631
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMNA
METLIN IDNot Available
PubChem Compound30861
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 ]