Showing metabocard for N1-Methyladenine (MMDBc0030204)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:58:15 UTC
Update Date2022-08-31 17:40:40 UTC
Metabolite IDMMDBc0030204
Metabolite Identification
Common NameN1-Methyladenine
Description1-Methyladenine is a methylated nucleobase. DNA can be methylated by various natural processes and the removal of alkyl groups is mediated by the protein known as AlkB. If not, the breakdown products of these alkylations (i.e. alkylated bases) could appear in the cellular medium.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c9df4bd8>

Structure #1
  Mrv0541 02241207342D          

 11 12  0  0  0  0            999 V2000
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    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
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    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    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645c9df4bd8>

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3D SDF for #<Metabolite:0x00005645c9df4bd8>
Structure #1
  Mrv0541 02241207342D          

 11 12  0  0  0  0            999 V2000
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    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
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    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    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030204

> <DATABASE_NAME>
MIME

> <SMILES>
CN1C=NC2=C(N=CN2)C1=N

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)

> <INCHI_KEY>
SATCOUWSAZBIJO-UHFFFAOYSA-N

> <FORMULA>
C6H7N5

> <MOLECULAR_WEIGHT>
149.1533

> <EXACT_MASS>
149.070145249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.467716503384604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6,9-dihydro-1H-purin-6-imine

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.5328493163333332

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.848512763341585

> <JCHEM_PKA_STRONGEST_BASIC>
4.126503738380253

> <JCHEM_POLAR_SURFACE_AREA>
68.13

> <JCHEM_REFRACTIVITY>
52.5022

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyladenine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9df4bd8>
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PDB for #<Metabolite:0x00005645c9df4bd8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
CONECT    1   11                                                            
CONECT    2    8    9                                                       
CONECT    3   10   11                                                       
CONECT    4    5    6    8                                                  
CONECT    5    4    7   11                                                  
CONECT    6    4    9   10                                                  
CONECT    7    5                                                            
CONECT    8    2    4                                                       
CONECT    9    2    6                                                       
CONECT   10    3    6                                                       
CONECT   11    1    3    5                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for #<Metabolite:0x00005645c9df4bd8>
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SMILES for #<Metabolite:0x00005645c9df4bd8>
CN1C=NC2=C(N=CN2)C1=N
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INCHI for #<Metabolite:0x00005645c9df4bd8>
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)
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SynonymsNot Available
Molecular FormulaC6H7N5
Average Mass149.1533
Monoisotopic Mass149.070145249
IUPAC Name1-methyl-6,9-dihydro-1H-purin-6-imine
Traditional Name1-methyladenine
CAS Registry Number5142-22-3
SMILES
CN1C=NC2=C(N=CN2)C1=N
InChI Identifier
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)
InChI KeySATCOUWSAZBIJO-UHFFFAOYSA-N