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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:53:37 UTC

Update Date

2021-09-26 22:56:13 UTC

HMDB ID

HMDB0246883

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5'-N-Methylcarboxamidoadenosine

Description

5'-N-Methylcarboxamidoadenosine, also known as MECA, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review a significant number of articles have been published on 5'-N-Methylcarboxamidoadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5'-n-methylcarboxamidoadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5'-N-Methylcarboxamidoadenosine 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

HMDB0246883
     RDKit          3D
5'-N-Methylcarboxamidoadenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.5412    2.1987   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    1.2396   -0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.0088   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -0.2708   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.9436    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.3979    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.9502    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -0.0154    1.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    0.9398    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.6191    1.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.1044    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    1.3866   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    2.4625   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.6594   -1.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.3434   -1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.6313   -1.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    0.0676    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -1.6384   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.7002   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.1841    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -2.4836   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    3.2473   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    2.1828   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.9732   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.4752    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.2136    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.7934    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    1.1075    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    3.3753   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    2.3183    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.8992   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.9502   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -3.4662    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -3.0236    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -3.4611   -0.9778 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  5  1  0
 17  8  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

  Mrv1652309112101532D          

 21 23  0  0  0  0            999 V2000
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   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
   -0.6284   -0.6979    0.0000 C   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
    0.6411   -1.1104    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
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246883

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)

> <INCHI_KEY>
PLYRYAHDNXANEG-UHFFFAOYSA-N

> <FORMULA>
C11H14N6O4

> <MOLECULAR_WEIGHT>
294.271

> <EXACT_MASS>
294.107652955

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.96750169442656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-2.353955881666667

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.806995317252962

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393946131644512

> <JCHEM_PKA_STRONGEST_BASIC>
3.9211193456268867

> <JCHEM_POLAR_SURFACE_AREA>
148.40999999999997

> <JCHEM_REFRACTIVITY>
69.7819

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246883
     RDKit          3D
5'-N-Methylcarboxamidoadenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.5412    2.1987   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    1.2396   -0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.0088   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -0.2708   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.9436    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.3979    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.9502    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -0.0154    1.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    0.9398    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.6191    1.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.1044    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    1.3866   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    2.4625   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.6594   -1.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.3434   -1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.6313   -1.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    0.0676    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -1.6384   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.7002   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.1841    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -2.4836   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    3.2473   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    2.1828   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.9732   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.4752    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.2136    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.7934    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    1.1075    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    3.3753   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    2.3183    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.8992   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.9502   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -3.4662    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -3.0236    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -3.4611   -0.9778 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  5  1  0
 17  8  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 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      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20    7                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0246883
HETATM    1  C1  UNL     1      -2.541   2.199  -1.412  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.208   1.240  -0.385  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.866   0.009  -0.217  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.811  -0.271  -1.021  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.485  -0.944   0.856  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.450  -0.398   1.568  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.259  -0.950   1.138  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.815  -0.015   1.047  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.100   0.940   1.940  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.187   1.619   1.501  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.607   1.104   0.325  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.631   1.387  -0.553  1.00  0.00           C  
HETATM   13  N4  UNL     1       4.509   2.462  -0.223  1.00  0.00           N  
HETATM   14  N5  UNL     1       3.766   0.659  -1.660  1.00  0.00           N  
HETATM   15  C8  UNL     1       2.902  -0.343  -1.912  1.00  0.00           C  
HETATM   16  N6  UNL     1       1.892  -0.631  -1.059  1.00  0.00           N  
HETATM   17  C9  UNL     1       1.708   0.068   0.071  1.00  0.00           C  
HETATM   18  C10 UNL     1      -0.547  -1.638  -0.189  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.322  -2.700  -0.411  1.00  0.00           O  
HETATM   20  C11 UNL     1      -1.937  -2.184   0.148  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.659  -2.484  -0.992  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.466   3.247  -1.003  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.808   2.183  -2.258  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.570   1.973  -1.756  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.427   1.475   0.276  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.364  -1.214   1.475  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.033  -1.793   1.855  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.529   1.107   2.851  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.426   3.375  -0.700  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.240   2.318   0.506  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.063  -0.899  -2.829  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.646  -0.950  -1.023  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.008  -3.466   0.128  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.793  -3.024   0.831  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.834  -3.461  -0.978  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25
CONECT    3    4    4    5
CONECT    5    6   20   26
CONECT    6    7
CONECT    7    8   18   27
CONECT    8    9   17
CONECT    9   10   10   28
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   29   30
CONECT   14   15   15
CONECT   15   16   31
CONECT   16   17   17
CONECT   18   19   20   32
CONECT   19   33
CONECT   20   21   34
CONECT   21   35
END

HMDB0246883
     RDKit          3D
5'-N-Methylcarboxamidoadenosine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.5412    2.1987   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    1.2396   -0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    0.0088   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -0.2708   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.9436    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.3979    1.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.9502    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -0.0154    1.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    0.9398    1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.6191    1.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.1044    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    1.3866   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    2.4625   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.6594   -1.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.3434   -1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.6313   -1.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    0.0676    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -1.6384   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.7002   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.1841    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -2.4836   -0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    3.2473   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    2.1828   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.9732   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.4752    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.2136    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.7934    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    1.1075    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    3.3753   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    2.3183    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.8992   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.9502   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -3.4662    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -3.0236    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -3.4611   -0.9778 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  5  1  0
 17  8  1  0
 17 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5'-N-Methylcarboxamideadenosine	HMDB
MECA	HMDB

Chemical Formula

C₁₁H₁₄N₆O₄

Average Molecular Weight

294.271

Monoisotopic Molecular Weight

294.107652955

IUPAC Name

5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

Traditional Name

5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)

InChI Key

PLYRYAHDNXANEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
N-glycosyl compound
Glycosyl compound
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	-1.1	ALOGPS
logP	-2.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.41 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.78 m³·mol⁻¹	ChemAxon
Polarizability	27.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	154.762	30932474
DeepCCS	[M-H]-	152.404	30932474
DeepCCS	[M-2H]-	185.834	30932474
DeepCCS	[M+Na]+	160.987	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-N-Methylcarboxamidoadenosine	CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	3662.2	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine	CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	2407.2	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine	CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N	2884.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2828.3	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2753.3	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4149.9	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2873.0	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2833.9	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4201.3	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2882.6	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2891.2	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4278.3	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2855.1	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2886.4	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4015.5	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2892.8	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2916.7	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4277.7	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2864.6	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2896.7	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4006.9	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	2910.6	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3036.6	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	4099.3	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2888.0	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2862.0	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3848.8	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2864.2	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2890.8	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3565.1	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	2892.6	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3007.1	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3713.1	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	2904.9	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3024.4	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3709.1	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,5TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2916.9	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,5TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	2969.4	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,5TMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3369.3	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3396.0	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3404.5	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #1	CNC(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4196.1	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.0	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.8	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #2	CN(C(=O)C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4266.9	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3482.4	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3499.8	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4318.5	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3390.9	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3496.3	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #4	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4030.5	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3492.4	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.5	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #5	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4316.5	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3405.9	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3503.3	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #6	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4024.9	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	3524.8	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	3581.0	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,3TBDMS,isomer #7	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C	4106.1	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.6	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.5	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4055.6	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3524.4	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3652.8	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #2	CNC(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3799.7	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3651.8	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3756.7	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #3	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	3899.4	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3659.8	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3774.4	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,4TBDMS,isomer #4	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3897.0	Standard polar	33892256
5'-N-Methylcarboxamidoadenosine,5TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3775.2	Semi standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,5TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3890.6	Standard non polar	33892256
5'-N-Methylcarboxamidoadenosine,5TBDMS,isomer #1	CN(C(=O)C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9540000000-1b72055be45f2bd396bc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-N-Methylcarboxamidoadenosine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	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 - 5'-N-Methylcarboxamidoadenosine 10V, Positive-QTOF	splash10-000j-0790000000-4e6628787ebf39fc61d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-N-Methylcarboxamidoadenosine 20V, Positive-QTOF	splash10-000i-0900000000-6cc1c9943dd0abd6c547	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-N-Methylcarboxamidoadenosine 40V, Positive-QTOF	splash10-000i-1900000000-74f01ac157a77db5acec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-N-Methylcarboxamidoadenosine 10V, Negative-QTOF	splash10-01po-0290000000-d5d323561c46c509994f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-N-Methylcarboxamidoadenosine 20V, Negative-QTOF	splash10-001i-0920000000-223f2242532558d1ba2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-N-Methylcarboxamidoadenosine 40V, Negative-QTOF	splash10-053r-2900000000-ce0246725e9f879705bc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

254023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

288044

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 5'-N-Methylcarboxamidoadenosine (HMDB0246883)

MOL for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

3D MOL for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

3D SDF for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

3D-SDF for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

PDB for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

3D PDB for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

SMILES for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

INCHI for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

Structure for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

3D Structure for HMDB0246883 (5'-N-Methylcarboxamidoadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra