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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:53:48 UTC

Update Date

2021-09-26 22:54:33 UTC

HMDB ID

HMDB0245848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbocyclic 3-deazaadenosine

Description

Carbocyclic 3-deazaadenosine belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively. Based on a literature review very few articles have been published on Carbocyclic 3-deazaadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbocyclic 3-deazaadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbocyclic 3-deazaadenosine 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

HMDB0245850
     RDKit          3D
3-Deazaaristeromycin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4080    1.4625    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.5067    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -0.8008   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -1.7289   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.3206   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.0041   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.9471    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0997    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.9415    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.6127   -0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    0.1755   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.5194    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -0.0645    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.0084    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.4185   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -0.9624   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -2.1483   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.1819   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.0452    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    2.1600   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    1.4628    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -2.7543   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -2.0512   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.7695    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    0.8038   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.6201    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.0624    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.6509    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    1.6622   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.5845    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.0969   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -0.4744   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.0935    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.6865   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.9549    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

  Mrv1652309112100542D          

 19 21  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   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
   -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 C   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
   -1.8505    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  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
  6 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245848

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-2,5-6,8,10-11,17-19H,3-4H2,(H2,13,14)

> <INCHI_KEY>
XNJHAZWZQGXOSC-UHFFFAOYSA-N

> <FORMULA>
C12H16N4O3

> <MOLECULAR_WEIGHT>
264.285

> <EXACT_MASS>
264.122240391

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.9697835970099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)cyclopentane-1,2-diol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.7942151970000007

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.731482583923853

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.343096281470647

> <JCHEM_PKA_STRONGEST_BASIC>
7.460107565918586

> <JCHEM_POLAR_SURFACE_AREA>
117.42000000000002

> <JCHEM_REFRACTIVITY>
68.1599

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-aminoimidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)cyclopentane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245850
     RDKit          3D
3-Deazaaristeromycin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4080    1.4625    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.5067    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -0.8008   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -1.7289   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.3206   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.0041   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.9471    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0997    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.9415    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.6127   -0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    0.1755   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.5194    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -0.0645    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.0084    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.4185   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -0.9624   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -2.1483   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.1819   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.0452    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    2.1600   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    1.4628    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -2.7543   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -2.0512   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.7695    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    0.8038   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.6201    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.0624    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.6509    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    1.6622   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.5845    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.0969   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -0.4744   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.0935    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.6865   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.9549    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 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      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    4                                                            
CONECT   17    3                                                            
CONECT   18    2   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0245850
HETATM    1  N1  UNL     1       5.408   1.462   0.182  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.366   0.507   0.009  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.641  -0.801  -0.157  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.653  -1.729  -0.324  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.341  -1.321  -0.323  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.025   0.004  -0.156  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.050   0.947   0.014  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.422   2.100   0.144  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.116   1.941   0.069  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.828   0.613  -0.124  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.487   0.176  -0.238  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.378   0.519   0.967  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.690  -0.064   0.520  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.681   1.008   0.120  1.00  0.00           C  
HETATM   15  O1  UNL     1      -4.874   0.419  -0.284  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.411  -0.962  -0.668  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.100  -2.148  -0.482  1.00  0.00           O  
HETATM   18  C12 UNL     1      -0.879  -1.182  -0.501  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.925  -2.045   0.623  1.00  0.00           O  
HETATM   20  H1  UNL     1       5.623   2.160  -0.553  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.959   1.463   1.053  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.973  -2.754  -0.450  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.579  -2.051  -0.454  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.414   2.769   0.152  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.970   0.804  -1.061  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.427   1.620   0.998  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.984   0.062   1.895  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.089  -0.651   1.375  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.298   1.662  -0.662  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.900   1.584   1.066  1.00  0.00           H  
HETATM   31  H12 UNL     1      -5.600   1.097  -0.335  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.617  -0.474  -1.631  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.807  -2.094   0.210  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.560  -1.687  -1.418  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.720  -2.955   0.279  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   22
CONECT    5    6   23
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   24
CONECT   10   11
CONECT   11   12   18   25
CONECT   12   13   26   27
CONECT   13   14   16   28
CONECT   14   15   29   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   35
END

HMDB0245850
     RDKit          3D
3-Deazaaristeromycin
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4080    1.4625    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.5067    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -0.8008   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -1.7289   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.3206   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.0041   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.9471    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0997    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.9415    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.6127   -0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    0.1755   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.5194    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -0.0645    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.0084    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.4185   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -0.9624   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -2.1483   -0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.1819   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.0452    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    2.1600   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    1.4628    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -2.7543   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -2.0512   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    2.7695    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    0.8038   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.6201    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.0624    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.6509    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    1.6622   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.5845    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.0969   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -0.4744   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.0935    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.6865   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.9549    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆N₄O₃

Average Molecular Weight

264.285

Monoisotopic Molecular Weight

264.122240391

IUPAC Name

3-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)cyclopentane-1,2-diol

Traditional Name

3-{4-aminoimidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)cyclopentane-1,2-diol

CAS Registry Number

Not Available

SMILES

NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O

InChI Identifier

InChI=1S/C12H16N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-2,5-6,8,10-11,17-19H,3-4H2,(H2,13,14)

InChI Key

XNJHAZWZQGXOSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Imidazo-[4,5-c]pyridines

Direct Parent

Imidazo-[4,5-c]pyridines

Alternative Parents

Substituents

Imidazo-[4,5-c]pyridine
Aminopyridine
Imidolactam
Pyridine
N-substituted imidazole
Cyclopentanol
Heteroaromatic compound
Imidazole
Cyclic alcohol
Azole
Secondary alcohol
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
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	-0.63	ALOGPS
logP	-1.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	7.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.16 m³·mol⁻¹	ChemAxon
Polarizability	26.97 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]+	162.723	30932474
DeepCCS	[M-H]-	160.365	30932474
DeepCCS	[M-2H]-	193.51	30932474
DeepCCS	[M+Na]+	168.816	30932474
AllCCS	[M+H]+	162.0	32859911
AllCCS	[M+H-H2O]+	158.5	32859911
AllCCS	[M+NH4]+	165.2	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	160.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbocyclic 3-deazaadenosine,1TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O	2846.9	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O	2647.4	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O	4523.8	Standard polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O	2851.2	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O	2572.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O	4419.8	Standard polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N)N=CC=C21	2810.5	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N)N=CC=C21	2564.8	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N)N=CC=C21	4439.5	Standard polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O	2876.0	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O	2796.8	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O	4613.1	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C)C1O	2738.1	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C)C1O	2659.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C)C1O	3991.4	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O[Si](C)(C)C	2774.1	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O[Si](C)(C)C	2663.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O[Si](C)(C)C	3977.3	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O)C1O	2775.5	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O)C1O	2785.1	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O)C1O	4148.8	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O[Si](C)(C)C	2744.7	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O[Si](C)(C)C	2597.1	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O[Si](C)(C)C	3916.3	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #5	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C)C1O	2762.0	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #5	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C)C1O	2751.1	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #5	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C)C1O	4062.6	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O[Si](C)(C)C	2730.7	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O[Si](C)(C)C	2738.4	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O[Si](C)(C)C	4093.6	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O)[Si](C)(C)C	2847.3	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O)[Si](C)(C)C	2907.9	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O)[Si](C)(C)C	4124.6	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2668.2	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2658.8	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3631.3	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2676.8	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2767.4	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3747.2	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2701.1	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2773.9	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3726.5	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #4	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O	2779.4	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #4	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O	2942.3	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #4	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O	3626.0	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2667.1	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2718.6	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3648.5	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O	2753.5	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O	2889.5	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O	3583.5	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C21	2724.8	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C21	2877.2	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C21	3614.0	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2694.6	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2738.2	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3317.6	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O	2724.0	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O	2914.8	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O	3280.0	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C	2743.8	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C	2925.4	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C	3260.0	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O[Si](C)(C)C	2720.0	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O[Si](C)(C)C	2872.6	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C1O[Si](C)(C)C	3199.7	Standard polar	33892256
Carbocyclic 3-deazaadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2751.1	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2866.1	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2938.6	Standard polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O	3107.9	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O	2897.0	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O	4547.0	Standard polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O	3096.1	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O	2838.5	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O	4438.8	Standard polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N)N=CC=C21	3057.7	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N)N=CC=C21	2831.4	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N)N=CC=C21	4458.5	Standard polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O	3104.5	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O	3073.8	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O	4540.2	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3195.2	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3163.6	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4050.5	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3232.5	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3168.3	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4036.9	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	3230.5	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	3291.2	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4138.6	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3215.4	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3116.6	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3986.5	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3215.3	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3265.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4086.4	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3176.7	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3246.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4113.3	Standard polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3287.3	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3397.8	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=CC2=C1N=CN2C1CC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3998.9	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3340.9	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3354.6	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3772.2	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3322.6	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3480.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3851.0	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3353.8	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3496.5	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3832.3	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O	3420.6	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O	3618.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O	3707.3	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3325.7	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3432.7	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3779.2	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O	3406.0	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O	3595.2	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O	3677.1	Standard polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C21	3382.0	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C21	3572.5	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)CC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C21	3703.4	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3480.1	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3599.3	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=CC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3616.9	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3507.2	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3756.6	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3534.2	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3532.3	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3765.1	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3517.4	Standard polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3508.2	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3709.6	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C1O[Si](C)(C)C(C)(C)C	3469.2	Standard polar	33892256
Carbocyclic 3-deazaadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3647.8	Semi standard non polar	33892256
Carbocyclic 3-deazaadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3839.3	Standard non polar	33892256
Carbocyclic 3-deazaadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3360.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbocyclic 3-deazaadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-7390000000-d62303b5255df3947699	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbocyclic 3-deazaadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbocyclic 3-deazaadenosine 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 - Carbocyclic 3-deazaadenosine 10V, Positive-QTOF	splash10-014i-0290000000-4ed739ade7070276ce71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocyclic 3-deazaadenosine 20V, Positive-QTOF	splash10-00ks-0690000000-af1d74aed9d53bb13887	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocyclic 3-deazaadenosine 40V, Positive-QTOF	splash10-014r-0900000000-2f1ab7a78f80d8c6050d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocyclic 3-deazaadenosine 10V, Negative-QTOF	splash10-03di-0190000000-d9bdfd27b273a45a87e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocyclic 3-deazaadenosine 20V, Negative-QTOF	splash10-01qa-0590000000-464e0cba9451bd496bee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocyclic 3-deazaadenosine 40V, Negative-QTOF	splash10-001i-1900000000-557a5529743236f48fb9	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	¹³C NMR Spectrum (1D, 1000 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, 200 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, 300 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, 400 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, 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	¹³C NMR Spectrum (1D, 700 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, 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

13386155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13145979

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 Carbocyclic 3-deazaadenosine (HMDB0245848)

MOL for HMDB0245848 (Carbocyclic 3-deazaadenosine)

3D MOL for HMDB0245848 (Carbocyclic 3-deazaadenosine)

3D SDF for HMDB0245848 (Carbocyclic 3-deazaadenosine)

3D-SDF for HMDB0245848 (Carbocyclic 3-deazaadenosine)

PDB for HMDB0245848 (Carbocyclic 3-deazaadenosine)

3D PDB for HMDB0245848 (Carbocyclic 3-deazaadenosine)

SMILES for HMDB0245848 (Carbocyclic 3-deazaadenosine)

INCHI for HMDB0245848 (Carbocyclic 3-deazaadenosine)

Structure for HMDB0245848 (Carbocyclic 3-deazaadenosine)

3D Structure for HMDB0245848 (Carbocyclic 3-deazaadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra