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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:48:44 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041934

Secondary Accession Numbers

HMDB41934

Metabolite Identification

Common Name

Mizoribine

Description

Mizoribine, also known as bredinin, belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. Based on a literature review a significant number of articles have been published on Mizoribine.

Structure

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

HMDB0041934
     RDKit          3D
Mizoribine
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.7293    1.0462   -0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.2764    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -0.9984    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.8013    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -2.0522    0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.1462    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -0.9826   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -0.8028   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7925    0.4927   -0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.6167   -0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6220    2.0190   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.9546   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.2905    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3219   -1.3641   -0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -0.8438    0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5391   -2.1343    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.1425   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.1600   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.8105    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.2316   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -3.0643    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.5304   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.3305   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    2.0149   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    2.3288    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    3.8539   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2161    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -2.2397   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -0.1637    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -2.1322    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    1.8899   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17  4  2  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  8 22  1  6
 10 23  1  6
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  1
 16 30  1  0
 18 31  1  0
M  END


  Mrv0541 06301311382D          

 18 19  0  0  0  0            999 V2000
   -1.5056    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6139    0.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9709    4.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
  9 12  1  1  0  0  0
 13  1  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  6  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041934

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
HZQDCMWJEBCWBR-UUOKFMHZSA-N

> <FORMULA>
C9H13N3O6

> <MOLECULAR_WEIGHT>
259.216

> <EXACT_MASS>
259.080435163

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.57644476587062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.0329590416666665

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.455613281801142

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.186374802615434

> <JCHEM_PKA_STRONGEST_BASIC>
2.7698727106545347

> <JCHEM_POLAR_SURFACE_AREA>
151.05999999999997

> <JCHEM_REFRACTIVITY>
55.5497

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bredinin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041934
     RDKit          3D
Mizoribine
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.7293    1.0462   -0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.2764    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -0.9984    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.8013    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -2.0522    0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.1462    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -0.9826   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -0.8028   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7925    0.4927   -0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.6167   -0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6220    2.0190   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.9546   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.2905    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3219   -1.3641   -0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -0.8438    0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5391   -2.1343    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.1425   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.1600   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.8105    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.2316   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -3.0643    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.5304   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.3305   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    2.0149   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    2.3288    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    3.8539   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2161    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -2.2397   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -0.1637    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -2.1322    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    1.8899   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17  4  2  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  8 22  1  6
 10 23  1  6
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  1
 16 30  1  0
 18 31  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      -2.810   0.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.115   3.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.346   0.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.345   6.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.100   0.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.146   0.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.345   7.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.099   5.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.670   2.421   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.679   8.346   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.591   5.131   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.575   3.667   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -3.131  -1.026   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.100  -1.489   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.611   0.480   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.012   8.346   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.365   5.607   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.870   2.421   0.000  0.00  0.00           O+0
CONECT    1    3   13                                                       
CONECT    2   11   12                                                       
CONECT    3    1    5   18                                                  
CONECT    4    7    8   11                                                  
CONECT    5    3    6   14                                                  
CONECT    6    5    9   15                                                  
CONECT    7    4   10   16                                                  
CONECT    8    4   12   17                                                  
CONECT    9    6   12   18                                                  
CONECT   10    7                                                            
CONECT   11    2    4                                                       
CONECT   12    2    8    9                                                  
CONECT   13    1                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0041934
HETATM    1  N1  UNL     1       4.729   1.046  -0.184  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.397  -0.276   0.183  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.346  -0.998   0.587  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.037  -0.801   0.108  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.690  -2.052   0.449  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.371  -2.146   0.242  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.879  -0.983  -0.222  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.520  -0.803  -0.532  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.792   0.493  -0.971  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.157   0.617  -0.940  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.622   2.019  -0.614  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.186   2.955  -1.523  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.682  -0.290   0.149  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.322  -1.364  -0.465  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.384  -0.844   0.731  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.539  -2.134   1.196  1.00  0.00           O  
HETATM   17  C9  UNL     1       1.901  -0.143  -0.309  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.835   1.160  -0.742  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.576   1.810   0.491  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.120   1.232  -1.120  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.794  -3.064   0.435  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.854  -1.530  -1.281  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.560   0.331  -1.932  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.726   2.015  -0.609  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.306   2.329   0.403  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.347   3.854  -1.114  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.297   0.216   0.890  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.910  -2.240  -0.240  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.951  -0.164   1.471  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.289  -2.132   1.843  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.773   1.890  -0.030  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    4
CONECT    4    5   17   17
CONECT    5    6    6
CONECT    6    7   21
CONECT    7    8   17
CONECT    8    9   15   22
CONECT    9   10
CONECT   10   11   13   23
CONECT   11   12   24   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29
CONECT   16   30
CONECT   17   18
CONECT   18   31
END

HMDB0041934
     RDKit          3D
Mizoribine
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.7293    1.0462   -0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.2764    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -0.9984    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.8013    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -2.0522    0.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.1462    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -0.9826   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -0.8028   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7925    0.4927   -0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.6167   -0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6220    2.0190   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    2.9546   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.2905    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3219   -1.3641   -0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -0.8438    0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5391   -2.1343    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.1425   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.1600   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    1.8105    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.2316   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -3.0643    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.5304   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.3305   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    2.0149   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    2.3288    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    3.8539   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2161    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -2.2397   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -0.1637    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -2.1322    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    1.8899   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17  4  2  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  8 22  1  6
 10 23  1  6
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  1
 16 30  1  0
 18 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bredinin	Kegg
Mizoribine 5'-monophosphate	HMDB

Chemical Formula

C₉H₁₃N₃O₆

Average Molecular Weight

259.216

Monoisotopic Molecular Weight

259.080435163

IUPAC Name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide

Traditional Name

bredinin

CAS Registry Number

50924-49-7

SMILES

NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1

InChI Key

HZQDCMWJEBCWBR-UUOKFMHZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

1-ribosyl-imidazolecarboxamide
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
2-heteroaryl carboxamide
Imidazole-4-carbonyl group
N-substituted imidazole
Monosaccharide
Azole
Tetrahydrofuran
Vinylogous acid
Imidazole
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	36.1 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	2.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.55 m³·mol⁻¹	ChemAxon
Polarizability	23.58 Å³	ChemAxon
Number of Rings	2	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]+	153.772	30932474
DeepCCS	[M-H]-	151.377	30932474
DeepCCS	[M-2H]-	185.604	30932474
DeepCCS	[M+Na]+	160.657	30932474
AllCCS	[M+H]+	157.7	32859911
AllCCS	[M+H-H2O]+	154.1	32859911
AllCCS	[M+NH4]+	161.0	32859911
AllCCS	[M+Na]+	162.0	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	154.7	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mizoribine	NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3173.6	Standard polar	33892256
Mizoribine	NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2136.4	Standard non polar	33892256
Mizoribine	NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2520.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mizoribine,1TMS,isomer #1	C[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2464.8	Semi standard non polar	33892256
Mizoribine,1TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O)[C@@H]1O	2553.8	Semi standard non polar	33892256
Mizoribine,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2O)[C@@H]1O	2513.8	Semi standard non polar	33892256
Mizoribine,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(N)=O)=C1O	2513.3	Semi standard non polar	33892256
Mizoribine,1TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1	2502.3	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O	2482.9	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #10	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2480.0	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	2611.1	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #2	C[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O	2472.6	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #3	C[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	2469.9	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #4	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1	2470.4	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O	2521.4	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C	2518.1	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #7	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	2506.0	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2O)[C@@H]1O[Si](C)(C)C	2475.3	Semi standard non polar	33892256
Mizoribine,2TMS,isomer #9	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2483.9	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2468.8	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #10	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2491.7	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O)[C@H](O)[C@@H]1O	2606.1	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #12	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2480.3	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O)[C@@H]1O	2582.2	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1O	2570.9	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2465.7	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	2473.5	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #4	C[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2443.9	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2465.1	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #6	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2462.5	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #7	C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2558.5	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2479.3	Semi standard non polar	33892256
Mizoribine,3TMS,isomer #9	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2493.8	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2450.2	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C	2586.0	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O)[C@@H]1O[Si](C)(C)C	2582.5	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #2	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	2489.3	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	2480.4	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O	2543.7	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #5	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2471.5	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #6	C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O	2558.8	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #7	C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C	2557.4	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #8	C[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2516.0	Semi standard non polar	33892256
Mizoribine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O	2591.6	Semi standard non polar	33892256
Mizoribine,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2500.0	Semi standard non polar	33892256
Mizoribine,5TMS,isomer #1	C[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	2515.4	Standard non polar	33892256
Mizoribine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2574.2	Semi standard non polar	33892256
Mizoribine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2594.1	Standard non polar	33892256
Mizoribine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2561.6	Semi standard non polar	33892256
Mizoribine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2587.6	Standard non polar	33892256
Mizoribine,5TMS,isomer #4	C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2569.5	Semi standard non polar	33892256
Mizoribine,5TMS,isomer #4	C[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2586.3	Standard non polar	33892256
Mizoribine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2616.7	Semi standard non polar	33892256
Mizoribine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2616.7	Standard non polar	33892256
Mizoribine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2597.6	Semi standard non polar	33892256
Mizoribine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2571.9	Standard non polar	33892256
Mizoribine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2720.0	Semi standard non polar	33892256
Mizoribine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O)[C@@H]1O	2838.0	Semi standard non polar	33892256
Mizoribine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2O)[C@@H]1O	2802.0	Semi standard non polar	33892256
Mizoribine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(N)=O)=C1O	2801.8	Semi standard non polar	33892256
Mizoribine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1	2763.6	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2954.6	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	2979.3	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	3066.5	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2953.8	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2945.8	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1	2941.6	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3057.3	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3050.4	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	2997.3	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(N)=O)=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3010.0	Semi standard non polar	33892256
Mizoribine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	2993.0	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3152.9	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3217.0	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)[C@H](O)[C@@H]1O	3279.8	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3195.9	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)[C@@H]1O	3291.1	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1O	3284.8	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3145.7	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	3165.5	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C(N)=O)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3121.6	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3165.2	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3160.7	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	3206.4	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3226.5	Semi standard non polar	33892256
Mizoribine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3214.8	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(N)=O)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3307.6	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3466.0	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3463.6	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3337.9	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3326.0	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3378.5	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3321.9	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3383.7	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3384.3	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3386.4	Semi standard non polar	33892256
Mizoribine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3468.8	Semi standard non polar	33892256
Mizoribine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3490.5	Semi standard non polar	33892256
Mizoribine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3317.8	Standard non polar	33892256
Mizoribine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3525.3	Semi standard non polar	33892256
Mizoribine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3449.2	Standard non polar	33892256
Mizoribine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3514.9	Semi standard non polar	33892256
Mizoribine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3447.5	Standard non polar	33892256
Mizoribine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3533.1	Semi standard non polar	33892256
Mizoribine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3456.6	Standard non polar	33892256
Mizoribine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3617.2	Semi standard non polar	33892256
Mizoribine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3476.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mizoribine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bg-9430000000-225d0d4db35f1b42f132	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mizoribine GC-MS (4 TMS) - 70eV, Positive	splash10-001r-9756880000-abf2fe59ecd90509ebe8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mizoribine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mizoribine 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 - Mizoribine 10V, Positive-QTOF	splash10-004i-0920000000-ae4cbb864c7dc4a1236c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 20V, Positive-QTOF	splash10-01t9-2900000000-a4a70d9de050830b3727	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 40V, Positive-QTOF	splash10-004i-5900000000-d0a562ad570e333229a0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 10V, Negative-QTOF	splash10-0a6r-3790000000-6f9d415a4232a6d79fb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 20V, Negative-QTOF	splash10-004l-4920000000-53fd045f43c128cc3282	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 40V, Negative-QTOF	splash10-000x-9200000000-7e4c4b4b8435da99f301	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 10V, Negative-QTOF	splash10-052f-9450000000-c9fc95dc54a64347c648	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 20V, Negative-QTOF	splash10-002f-9700000000-e93215b5309ffbcbeb3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 40V, Negative-QTOF	splash10-0006-9000000000-feb33ebd31ae68cd99f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 10V, Positive-QTOF	splash10-03di-0900000000-c327977905a865288d76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 20V, Positive-QTOF	splash10-03di-3900000000-1a2567e618f0a6b375c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mizoribine 40V, Positive-QTOF	splash10-06vl-9800000000-167800ab32f124824912	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12617

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018015

Chemspider ID

94571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mizoribine

METLIN ID

Not Available

PubChem Compound

49776908

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

Not Available

Showing metabocard for Mizoribine (HMDB0041934)

MOL for HMDB0041934 (Mizoribine)

3D MOL for HMDB0041934 (Mizoribine)

3D SDF for HMDB0041934 (Mizoribine)

3D-SDF for HMDB0041934 (Mizoribine)

PDB for HMDB0041934 (Mizoribine)

3D PDB for HMDB0041934 (Mizoribine)

SMILES for HMDB0041934 (Mizoribine)

INCHI for HMDB0041934 (Mizoribine)

Structure for HMDB0041934 (Mizoribine)

3D Structure for HMDB0041934 (Mizoribine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra