Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:00:51 UTC

Update Date

2021-09-26 23:01:14 UTC

HMDB ID

HMDB0250040

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine

Description

N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine, also known as N-0861 racemic acid, 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 N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-((1r,2s,4s)-bicyclo[2.2.1]heptan-2-yl)-9-methyl-9h-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-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0250040
     RDKit          3D
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine
 35 38  0  0  0  0  0  0  0  0999 V2000
    5.8219   -0.1729    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.2657    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.3607    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    1.4126    0.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.3270    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.0808   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.6741   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    0.3000   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.0507    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.7677    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.4067   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.9069   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.2310   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.6180    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.2357   -1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -1.9267   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.5273   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -0.3845   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -1.2652    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.0921   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.3830    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.0775    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    1.5559    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.3107   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -1.3792    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.7765   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.4909    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -0.1815    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.1631   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.7446   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    1.7082   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    2.2712    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    1.1052    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    0.5080    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -2.8588   -1.9031 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  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18  5  1  0
 13  8  1  0
 14 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
M  END

  Mrv1652309112109012D          

 18 21  0  0  0  0            999 V2000
    0.5529    4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    3.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.1293    0.0000 C   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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250040

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C1N=CN=C2NC1CC2CCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)

> <INCHI_KEY>
MTQYIGCUBBMQCJ-UHFFFAOYSA-N

> <FORMULA>
C13H17N5

> <MOLECULAR_WEIGHT>
243.314

> <EXACT_MASS>
243.148395567

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.64485758709479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{bicyclo[2.2.1]heptan-2-yl}-9-methyl-9H-purin-6-amine

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.5373353036666662

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.83872863353175

> <JCHEM_PKA_STRONGEST_BASIC>
3.9593923876879487

> <JCHEM_POLAR_SURFACE_AREA>
55.63

> <JCHEM_REFRACTIVITY>
70.6206

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{bicyclo[2.2.1]heptan-2-yl}-9-methylpurin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250040
     RDKit          3D
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine
 35 38  0  0  0  0  0  0  0  0999 V2000
    5.8219   -0.1729    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.2657    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.3607    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    1.4126    0.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.3270    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.0808   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.6741   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    0.3000   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.0507    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.7677    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.4067   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.9069   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.2310   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.6180    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.2357   -1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -1.9267   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.5273   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -0.3845   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -1.2652    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.0921   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.3830    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.0775    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    1.5559    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.3107   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -1.3792    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.7765   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.4909    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -0.1815    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.1631   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.7446   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    1.7082   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    2.2712    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    1.1052    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    0.5080    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -2.8588   -1.9031 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  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18  5  1  0
 13  8  1  0
 14 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
M  END

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       1.032   7.572   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.508   6.107   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.603   4.861   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.508   3.615   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.973   4.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.973   5.631   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.306   6.401   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.640   5.631   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.640   4.091   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.306   3.321   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.306   1.781   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.640   1.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.640  -0.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.974  -1.299   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.307  -0.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.307   1.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.974   1.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.589   0.241   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0255037
HETATM    1  C1  UNL     1       5.770  -0.448  -0.395  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.399  -0.004  -0.481  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.993   1.042  -1.239  1.00  0.00           C  
HETATM    4  N2  UNL     1       2.664   1.125  -1.043  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.248   0.185  -0.208  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.002  -0.114   0.277  1.00  0.00           C  
HETATM    7  N3  UNL     1      -0.120   0.631  -0.099  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.466   0.388   0.361  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.934  -1.024  -0.025  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.365  -0.739  -0.430  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.128  -0.039   0.673  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.651   1.401   0.689  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.470   1.326  -0.253  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.093   0.458  -1.360  1.00  0.00           C  
HETATM   15  N4  UNL     1       0.903  -1.152   1.128  1.00  0.00           N  
HETATM   16  C12 UNL     1       1.972  -1.884   1.504  1.00  0.00           C  
HETATM   17  N5  UNL     1       3.191  -1.585   1.024  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.359  -0.548   0.160  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.797  -1.466   0.003  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.176  -0.395  -1.445  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.351   0.224   0.277  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.609   1.673  -1.865  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.009   1.437  -0.766  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.557   0.412   1.469  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.837  -1.731   0.796  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.401  -1.382  -0.922  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.879  -1.545  -0.911  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.965  -0.543   1.655  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.190  -0.025   0.396  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.246   1.593   1.708  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.412   2.114   0.369  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.093   2.263  -0.602  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.373   0.219  -2.137  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.056   0.843  -1.685  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.812  -2.711   2.197  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   18
CONECT    3    4    4   22
CONECT    4    5
CONECT    5    6    6   18
CONECT    6    7   15
CONECT    7    8   23
CONECT    8    9   13   24
CONECT    9   10   25   26
CONECT   10   11   14   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32
CONECT   14   33   34
CONECT   15   16   16
CONECT   16   17   35
CONECT   17   18   18
END

HMDB0250040
     RDKit          3D
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine
 35 38  0  0  0  0  0  0  0  0999 V2000
    5.8219   -0.1729    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.2657    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.3607    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    1.4126    0.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.3270    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -0.0808   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.6741   -0.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    0.3000   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.0507    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.7677    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.4067   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.9069   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.2310   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.6180    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.2357   -1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -1.9267   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.5273   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -0.3845   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -1.2652    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.0921   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.3830    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.0775    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    1.5559    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.3107   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -1.3792    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.7765   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.4909    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -0.1815    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.1631   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.7446   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    1.7082   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    2.2712    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    1.1052    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    0.5080    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -2.8588   -1.9031 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  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18  5  1  0
 13  8  1  0
 14 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-0861 Racemic acid	HMDB

Chemical Formula

C₁₃H₁₇N₅

Average Molecular Weight

243.314

Monoisotopic Molecular Weight

243.148395567

IUPAC Name

N-{bicyclo[2.2.1]heptan-2-yl}-9-methyl-9H-purin-6-amine

Traditional Name

N-{bicyclo[2.2.1]heptan-2-yl}-9-methylpurin-6-amine

CAS Registry Number

Not Available

SMILES

CN1C=NC2=C1N=CN=C2NC1CC2CCC1C2

InChI Identifier

InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)

InChI Key

MTQYIGCUBBMQCJ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Aromatic monoterpenoid
Norbornane monoterpenoid
Monoterpenoid
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Azacycle
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.1	ALOGPS
logP	1.54	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.62 m³·mol⁻¹	ChemAxon
Polarizability	26.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.195	30932474
DeepCCS	[M-H]-	146.799	30932474
DeepCCS	[M-2H]-	180.91	30932474
DeepCCS	[M+Na]+	155.618	30932474
AllCCS	[M+H]+	159.6	32859911
AllCCS	[M+H-H2O]+	156.0	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	161.2	32859911
AllCCS	[M+Na-2H]-	160.9	32859911
AllCCS	[M+HCOO]-	160.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine,1TMS,isomer #1	CN1C=NC2=C(N(C3CC4CCC3C4)[Si](C)(C)C)N=CN=C21	2398.2	Semi standard non polar	33892256
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine,1TMS,isomer #1	CN1C=NC2=C(N(C3CC4CCC3C4)[Si](C)(C)C)N=CN=C21	2370.6	Standard non polar	33892256
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine,1TMS,isomer #1	CN1C=NC2=C(N(C3CC4CCC3C4)[Si](C)(C)C)N=CN=C21	3237.1	Standard polar	33892256
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine,1TBDMS,isomer #1	CN1C=NC2=C(N(C3CC4CCC3C4)[Si](C)(C)C(C)(C)C)N=CN=C21	2617.4	Semi standard non polar	33892256
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine,1TBDMS,isomer #1	CN1C=NC2=C(N(C3CC4CCC3C4)[Si](C)(C)C(C)(C)C)N=CN=C21	2615.3	Standard non polar	33892256
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine,1TBDMS,isomer #1	CN1C=NC2=C(N(C3CC4CCC3C4)[Si](C)(C)C(C)(C)C)N=CN=C21	3370.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-3190000000-2a435a3f601b4cb3501a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine 10V, Positive-QTOF	splash10-0006-0090000000-b8ca2eb9a8f7d04aed0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine 20V, Positive-QTOF	splash10-0006-0090000000-b8ca2eb9a8f7d04aed0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine 40V, Positive-QTOF	splash10-006t-4930000000-461f928e928ec10bf8ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine 10V, Negative-QTOF	splash10-0006-0090000000-b54555989100234948aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine 20V, Negative-QTOF	splash10-0006-0190000000-402754588be325c1824b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine 40V, Negative-QTOF	splash10-001i-1900000000-05e1ecd490a63df2be44	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8013428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9837708

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine (HMDB0250040)

MOL for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

3D MOL for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

3D SDF for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

3D-SDF for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

PDB for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

3D PDB for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

SMILES for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

INCHI for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

Structure for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

3D Structure for HMDB0250040 (N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra