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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:35:52 UTC

Update Date

2021-09-26 22:54:03 UTC

HMDB ID

HMDB0245535

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

Description

3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol belongs to the class of organic compounds known as imidazodiazepines. These are organic compounds containing an imidazole ring fused to a diazepine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. Based on a literature review very few articles have been published on 3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8r)-3-[(4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4h-imidazo[4,5-d][1,3]diazepin-8-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 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

HMDB0250386
     RDKit          3D
2'-Deoxycoformycin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.8981    1.5608   -0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.7190    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    0.3301    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    0.3703    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.8390    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.0469    0.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.2130    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -2.0754    0.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -0.8427    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.2285    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.1013   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    2.0056   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.8261   -0.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.6147   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.4309    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -1.5596    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.7302   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.3115   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.5040   -0.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721    1.1483    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    2.2574    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    2.2487   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -0.2699    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -1.6463    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -3.1017    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    2.9659   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    2.7289   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.1680   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    0.8755   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -0.0662    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -2.0720   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -1.6669   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.1332   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.3311   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -1.7804    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 18  3  1  0
 10  6  1  0
 15  9  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END


  Mrv1533004201503592D          

 19 21  0  0  0  0            999 V2000
   -0.6641   -4.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -4.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245535

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CC1O)N1C=NC2=C1N=CNCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)

> <INCHI_KEY>
FPVKHBSQESCIEP-UHFFFAOYSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.273

> <EXACT_MASS>
268.117155011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.23257541574923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.0163910279999997

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.947628022011795

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.062051268906174

> <JCHEM_PKA_STRONGEST_BASIC>
8.32598891305454

> <JCHEM_POLAR_SURFACE_AREA>
112.13

> <JCHEM_REFRACTIVITY>
64.9814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250386
     RDKit          3D
2'-Deoxycoformycin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.8981    1.5608   -0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.7190    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    0.3301    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    0.3703    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.8390    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.0469    0.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.2130    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -2.0754    0.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -0.8427    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.2285    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.1013   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    2.0056   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.8261   -0.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.6147   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.4309    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -1.5596    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.7302   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.3115   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.5040   -0.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721    1.1483    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    2.2574    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    2.2487   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -0.2699    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -1.6463    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -3.1017    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    2.9659   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    2.7289   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.1680   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    0.8755   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -0.0662    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -2.0720   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -1.6669   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.1332   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.3311   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -1.7804    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 18  3  1  0
 10  6  1  0
 15  9  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      -1.240  -8.985   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.401  -7.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.155  -6.548   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.155  -5.008   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.310  -4.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.215  -5.778   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.310  -7.024   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.786  -8.489   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.786  -3.068   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.881  -1.822   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.786  -0.576   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.250  -1.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.454  -0.092   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.112   1.409   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.956  -0.435   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.624  -1.822   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.956  -3.210   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.454  -3.552   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.250  -2.592   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    9   12                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0257838
HETATM    1  O1  UNL     1      -4.885  -1.440  -0.250  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.554  -1.465  -0.672  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.786  -0.543   0.242  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.431  -0.480  -0.077  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.005   0.526   0.820  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.359   0.887   0.617  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.855   2.133   0.563  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.198   2.054   0.356  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.560   0.763   0.278  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.383   0.033   0.446  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.229  -1.383   0.444  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.037  -2.274  -0.078  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.255  -2.013  -0.764  1.00  0.00           N  
HETATM   14  C8  UNL     1       3.829  -0.727  -1.152  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.903   0.202   0.063  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.859   1.172  -0.090  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.977   1.635   0.565  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.212   0.900   0.079  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.400   1.111  -1.297  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.979  -1.141   0.688  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.177  -2.492  -0.480  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.478  -1.172  -1.728  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.940  -0.869   1.283  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.209   0.104   1.842  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.333   3.056   0.660  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.736  -3.305   0.030  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.835  -2.836  -1.039  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.856  -0.857  -1.500  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.176  -0.203  -1.888  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.105  -0.484   0.935  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.308   1.434   0.768  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.258   2.165   1.497  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.662   2.323  -0.238  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.113   1.151   0.668  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.750   2.036  -1.438  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3   21   22
CONECT    3    4   18   23
CONECT    4    5
CONECT    5    6   17   24
CONECT    6    7   10
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12   12
CONECT   12   13   26
CONECT   13   14   27
CONECT   14   15   28   29
CONECT   15   16   30
CONECT   16   31
CONECT   17   18   32   33
CONECT   18   19   34
CONECT   19   35
END

HMDB0250386
     RDKit          3D
2'-Deoxycoformycin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -4.8981    1.5608   -0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.7190    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    0.3301    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    0.3703    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.8390    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.0469    0.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.2130    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -2.0754    0.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -0.8427    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.2285    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.1013   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    2.0056   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.8261   -0.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.6147   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.4309    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174   -1.5596    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.7302   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.3115   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.5040   -0.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721    1.1483    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    2.2574    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    2.2487   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -0.2699    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -1.6463    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -3.1017    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    2.9659   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    2.7289   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.1680   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    0.8755   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -0.0662    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -2.0720   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -1.6669   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.1332   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.3311   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -1.7804    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 18  3  1  0
 10  6  1  0
 15  9  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 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

Value	Source
2' Deoxycoformycin	MeSH, HMDB
Nipent	MeSH, HMDB
2'-Deoxycoformycin	MeSH, HMDB
Pentostatin	MeSH, HMDB
Deoxycoformycin	MeSH, HMDB
CO-Vidarabine	MeSH, HMDB

Chemical Formula

C₁₁H₁₆N₄O₄

Average Molecular Weight

268.273

Monoisotopic Molecular Weight

268.117155011

IUPAC Name

3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

Traditional Name

pentostatin

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1O)N1C=NC2=C1N=CNCC2O

InChI Identifier

InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)

InChI Key

FPVKHBSQESCIEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazodiazepines. These are organic compounds containing an imidazole ring fused to a diazepine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazodiazepines

Sub Class

Not Available

Direct Parent

Imidazodiazepines

Alternative Parents

Substituents

Imidazo-meta-diazepine
Imidazodiazepine
Meta-diazepine
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Amidine
Formamidine
Carboxylic acid amidine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	8.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.98 m³·mol⁻¹	ChemAxon
Polarizability	26.23 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]+	152.547	30932474
DeepCCS	[M-H]-	150.189	30932474
DeepCCS	[M-2H]-	183.392	30932474
DeepCCS	[M+Na]+	158.64	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	165.3	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	160.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol	OCC1OC(CC1O)N1C=NC2=C1N=CNCC2O	2374.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol	OCC1OC(CC1O)N1C=NC2=C1N=CNCC2O	2827.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O	2658.9	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O	2500.6	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O	4940.4	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=NC3=C2N=CNCC3O)OC1CO	2662.8	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=NC3=C2N=CNCC3O)OC1CO	2448.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=NC3=C2N=CNCC3O)OC1CO	4900.7	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #3	C[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O)C(CO)O1	2590.3	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #3	C[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O)C(CO)O1	2508.9	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #3	C[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O)C(CO)O1	5206.2	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #4	C[Si](C)(C)N1C=NC2=C(N=CN2C2CC(O)C(CO)O2)C(O)C1	2662.1	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #4	C[Si](C)(C)N1C=NC2=C(N=CN2C2CC(O)C(CO)O2)C(O)C1	2536.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TMS,isomer #4	C[Si](C)(C)N1C=NC2=C(N=CN2C2CC(O)C(CO)O2)C(O)C1	4527.2	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C)CC1O	2560.1	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C)CC1O	2596.1	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C)CC1O	4972.6	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O[Si](C)(C)C	2624.7	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O[Si](C)(C)C	2518.1	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O[Si](C)(C)C	4546.8	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)CC1O	2635.8	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)CC1O	2638.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)CC1O	4333.6	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #4	C[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O[Si](C)(C)C)C(CO)O1	2567.5	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #4	C[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O[Si](C)(C)C)C(CO)O1	2553.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #4	C[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O[Si](C)(C)C)C(CO)O1	4942.4	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)OC1CO	2634.6	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)OC1CO	2603.6	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #5	C[Si](C)(C)OC1CC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)OC1CO	4303.7	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #6	C[Si](C)(C)OC1CN([Si](C)(C)C)C=NC2=C1N=CN2C1CC(O)C(CO)O1	2612.8	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #6	C[Si](C)(C)OC1CN([Si](C)(C)C)C=NC2=C1N=CN2C1CC(O)C(CO)O1	2683.9	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TMS,isomer #6	C[Si](C)(C)OC1CN([Si](C)(C)C)C=NC2=C1N=CN2C1CC(O)C(CO)O1	4608.4	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C)CC1O[Si](C)(C)C	2547.4	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C)CC1O[Si](C)(C)C	2601.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C)CC1O[Si](C)(C)C	4670.2	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O[Si](C)(C)C)CC1O	2611.4	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O[Si](C)(C)C)CC1O	2747.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O[Si](C)(C)C)CC1O	4411.9	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)CC1O[Si](C)(C)C	2617.0	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)CC1O[Si](C)(C)C	2643.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O)CC1O[Si](C)(C)C	4034.7	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #4	C[Si](C)(C)OC1CN([Si](C)(C)C)C=NC2=C1N=CN2C1CC(O[Si](C)(C)C)C(CO)O1	2608.5	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #4	C[Si](C)(C)OC1CN([Si](C)(C)C)C=NC2=C1N=CN2C1CC(O[Si](C)(C)C)C(CO)O1	2704.0	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TMS,isomer #4	C[Si](C)(C)OC1CN([Si](C)(C)C)C=NC2=C1N=CN2C1CC(O[Si](C)(C)C)C(CO)O1	4384.8	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O[Si](C)(C)C)CC1O[Si](C)(C)C	2598.6	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O[Si](C)(C)C)CC1O[Si](C)(C)C	2708.6	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C)CC3O[Si](C)(C)C)CC1O[Si](C)(C)C	4172.8	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O	2885.2	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O	2777.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O	4983.9	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=CNCC3O)OC1CO	2899.6	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=CNCC3O)OC1CO	2712.2	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=CNCC3O)OC1CO	4943.1	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O)C(CO)O1	2814.1	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O)C(CO)O1	2777.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O)C(CO)O1	5255.6	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC2=C(N=CN2C2CC(O)C(CO)O2)C(O)C1	2862.5	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC2=C(N=CN2C2CC(O)C(CO)O2)C(O)C1	2779.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC2=C(N=CN2C2CC(O)C(CO)O2)C(O)C1	4756.0	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C(C)(C)C)CC1O	2996.5	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C(C)(C)C)CC1O	3108.2	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C(C)(C)C)CC1O	5043.2	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O[Si](C)(C)C(C)(C)C	3077.1	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O[Si](C)(C)C(C)(C)C	3011.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O)CC1O[Si](C)(C)C(C)(C)C	4584.7	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)CC1O	3048.8	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)CC1O	3112.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)CC1O	4490.7	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	2998.4	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	3057.5	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CNC=NC2=C1N=CN2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	5007.3	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)OC1CO	3055.1	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)OC1CO	3071.1	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)OC1CO	4451.0	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)C=NC2=C1N=CN2C1CC(O)C(CO)O1	3034.9	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)C=NC2=C1N=CN2C1CC(O)C(CO)O1	3159.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)C=NC2=C1N=CN2C1CC(O)C(CO)O1	4763.8	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3157.0	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3301.8	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CNCC3O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4780.6	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O[Si](C)(C)C(C)(C)C)CC1O	3244.0	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O[Si](C)(C)C(C)(C)C)CC1O	3419.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O[Si](C)(C)C(C)(C)C)CC1O	4567.2	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)CC1O[Si](C)(C)C(C)(C)C	3240.1	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)CC1O[Si](C)(C)C(C)(C)C	3314.4	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O)CC1O[Si](C)(C)C(C)(C)C	4195.4	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)C=NC2=C1N=CN2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	3240.0	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)C=NC2=C1N=CN2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	3367.7	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CN([Si](C)(C)C(C)(C)C)C=NC2=C1N=CN2C1CC(O[Si](C)(C)C(C)(C)C)C(CO)O1	4527.8	Standard polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3429.2	Semi standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3545.1	Standard non polar	33892256
(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)CC3O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	4334.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9280000000-53989a5cd0535c5bb1c0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 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 - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 10V, Positive-QTOF	splash10-0udi-0900000000-72c3636a284833d70d68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 20V, Positive-QTOF	splash10-000i-0900000000-0ed9eb4f7ab63001c261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 40V, Positive-QTOF	splash10-000i-0900000000-d21c89cf76311099bbd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 10V, Negative-QTOF	splash10-0udi-0920000000-91b2100cdc647d86ee1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 20V, Negative-QTOF	splash10-0udi-0900000000-5db12e941598533606e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 40V, Negative-QTOF	splash10-001i-0900000000-38150a6439ac940dede9	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4739

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 (8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (HMDB0245535)

MOL for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

3D MOL for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

3D SDF for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

3D-SDF for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

PDB for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

3D PDB for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

SMILES for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

INCHI for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

Structure for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

3D Structure for HMDB0245535 ((8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra