Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:48:27 UTC

Update Date

2021-09-26 22:58:47 UTC

HMDB ID

HMDB0248477

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5'-Sulfamoyl-2-chloroadenosine

Description

5'-Sulfamoyl-2-chloroadenosine, also known as dealanylascamycin, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 5'-Sulfamoyl-2-chloroadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5'-sulfamoyl-2-chloroadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5'-Sulfamoyl-2-chloroadenosine 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

HMDB0248477
     RDKit          3D
5'-Sulfamoyl-2-chloroadenosine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.8646    1.4930    1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.5969    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691   -0.4008    2.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.2595    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.5482    3.4947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -1.1302    1.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.1689    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.7078    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    1.5454   -0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.2064   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    0.1442   -0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -0.5118   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.3595    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.0223   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.6056    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.7616    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    1.3669    0.6873 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7399    0.2825    0.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    2.6666    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.6186    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.6945   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.8390   -2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.0738   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    1.4266   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    2.0006    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    1.6718    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.7384   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.5978   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -2.1070   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.2069   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.8261    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.4483    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    0.8525    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.0761   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -2.6537   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.1110   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.6390   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8  2  1  0
 23 12  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END


  Mrv1652309112103482D          

 24 26  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248477

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,15,16)(H2,13,20,21)

> <INCHI_KEY>
JHUGCRSKMUFKHR-UHFFFAOYSA-N

> <FORMULA>
C10H13ClN6O6S

> <MOLECULAR_WEIGHT>
380.76

> <EXACT_MASS>
380.030581

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.121147287390166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.7023037053333332

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.494356166006877

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.299796836742795

> <JCHEM_PKA_STRONGEST_BASIC>
1.3062452413311676

> <JCHEM_POLAR_SURFACE_AREA>
188.70000000000002

> <JCHEM_REFRACTIVITY>
80.2214

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248477
     RDKit          3D
5'-Sulfamoyl-2-chloroadenosine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.8646    1.4930    1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.5969    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691   -0.4008    2.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.2595    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.5482    3.4947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -1.1302    1.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.1689    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.7078    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    1.5454   -0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.2064   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    0.1442   -0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -0.5118   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.3595    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.0223   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.6056    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.7616    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    1.3669    0.6873 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7399    0.2825    0.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    2.6666    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.6186    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.6945   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.8390   -2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.0738   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    1.4266   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    2.0006    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    1.6718    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.7384   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.5978   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -2.1070   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.2069   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.8261    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.4483    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    0.8525    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.0761   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -2.6537   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.1110   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.6390   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8  2  1  0
 23 12  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.298   6.509   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -0.822   7.973   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -0.347   9.438   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.287   8.449   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.642   7.497   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   24 Cl   UNK     0       5.198   0.237   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8                                                            
CONECT   18    7                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0248477
HETATM    1  N1  UNL     1      -5.865   1.493   1.278  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.757   0.597   1.320  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.669  -0.401   2.220  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.630  -1.259   2.277  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -3.590  -2.548   3.495  1.00  0.00          CL  
HETATM    6  N3  UNL     1      -2.619  -1.130   1.399  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.617  -0.169   0.467  1.00  0.00           C  
HETATM    8  C4  UNL     1      -3.706   0.708   0.430  1.00  0.00           C  
HETATM    9  N4  UNL     1      -3.440   1.545  -0.579  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.259   1.206  -1.130  1.00  0.00           C  
HETATM   11  N5  UNL     1      -1.746   0.144  -0.484  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.517  -0.512  -0.765  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.453  -0.360   0.218  1.00  0.00           O  
HETATM   14  C7  UNL     1       1.537  -1.022  -0.358  1.00  0.00           C  
HETATM   15  C8  UNL     1       2.851  -0.606   0.257  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.995   0.762   0.055  1.00  0.00           O  
HETATM   17  S1  UNL     1       4.415   1.367   0.687  1.00  0.00           S  
HETATM   18  N6  UNL     1       5.740   0.283   0.487  1.00  0.00           N  
HETATM   19  O3  UNL     1       4.769   2.667   0.050  1.00  0.00           O  
HETATM   20  O4  UNL     1       4.222   1.619   2.157  1.00  0.00           O  
HETATM   21  C9  UNL     1       1.534  -0.694  -1.822  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.370  -1.839  -2.613  1.00  0.00           O  
HETATM   23  C10 UNL     1       0.211   0.074  -1.957  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.482   1.427  -1.726  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.107   2.001   2.160  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.438   1.672   0.442  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.822   1.738  -1.971  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.612  -1.598  -0.956  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.378  -2.107  -0.150  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.646  -1.207  -0.195  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.767  -0.826   1.354  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.776  -0.448   1.234  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.613   0.853   0.595  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.379  -0.076  -2.148  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.230  -2.654  -2.056  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.280  -0.111  -2.910  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.305   1.639  -0.764  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    6    6
CONECT    6    7
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   27
CONECT   11   12
CONECT   12   13   23   28
CONECT   13   14
CONECT   14   15   21   29
CONECT   15   16   30   31
CONECT   16   17
CONECT   17   18   19   19   20
CONECT   17   20
CONECT   18   32   33
CONECT   21   22   23   34
CONECT   22   35
CONECT   23   24   36
CONECT   24   37
END

HMDB0248477
     RDKit          3D
5'-Sulfamoyl-2-chloroadenosine
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.8646    1.4930    1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.5969    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691   -0.4008    2.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.2595    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -2.5482    3.4947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -1.1302    1.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.1689    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.7078    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    1.5454   -0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.2064   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    0.1442   -0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -0.5118   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.3595    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.0223   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.6056    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.7616    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    1.3669    0.6873 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7399    0.2825    0.4872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    2.6666    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.6186    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.6945   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.8390   -2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.0738   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    1.4266   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069    2.0006    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    1.6718    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.7384   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.5978   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -2.1070   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -1.2069   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.8261    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.4483    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    0.8525    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.0761   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -2.6537   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.1110   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.6390   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8  2  1  0
 23 12  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 18 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5'-Sulphamoyl-2-chloroadenosine	Generator
Dealanylascamycin	HMDB

Chemical Formula

C₁₀H₁₃ClN₆O₆S

Average Molecular Weight

380.76

Monoisotopic Molecular Weight

380.030581

IUPAC Name

[5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

Traditional Name

[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

CAS Registry Number

Not Available

SMILES

NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O)C1O

InChI Identifier

InChI=1S/C10H13ClN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,15,16)(H2,13,20,21)

InChI Key

JHUGCRSKMUFKHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
2-halopyrimidine
Halopyrimidine
Aryl chloride
Aryl halide
Monosaccharide
N-substituted imidazole
Imidolactam
Pyrimidine
Oxolane
Azole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Imidazole
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organochloride
Organic nitrogen compound
Organonitrogen compound
Primary amine
Organooxygen compound
Amine
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.52	ALOGPS
logP	-1.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	1.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.22 m³·mol⁻¹	ChemAxon
Polarizability	34.12 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]+	181.859	30932474
DeepCCS	[M-H]-	179.278	30932474
DeepCCS	[M-2H]-	213.794	30932474
DeepCCS	[M+Na]+	189.231	30932474
AllCCS	[M+H]+	179.9	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	173.7	32859911
AllCCS	[M+Na-2H]-	173.4	32859911
AllCCS	[M+HCOO]-	173.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3353 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	958.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	224.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	60.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	350.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	288.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	569.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	627.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	94.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	907.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	441.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	310.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	174.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Sulfamoyl-2-chloroadenosine	NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O)C1O	4826.3	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine	NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O)C1O	2591.9	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine	NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O)C1O	3568.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3332.9	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3516.0	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5402.4	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #10	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3403.0	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #10	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3682.3	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #10	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	5355.9	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3326.6	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3469.8	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5932.8	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3356.4	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3564.4	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5204.3	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #4	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O	3351.7	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #4	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O	3633.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #4	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O	5497.2	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #5	C[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O	3302.8	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #5	C[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O	3616.9	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #5	C[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O	5919.4	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #6	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3353.2	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #6	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3578.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #6	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5214.4	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(Cl)N=C21	3350.9	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(Cl)N=C21	3646.2	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(Cl)N=C21	5510.3	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COS(N)(=O)=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C21	3304.7	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COS(N)(=O)=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C21	3622.3	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COS(N)(=O)=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C21	5924.1	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #9	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O	3349.3	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #9	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O	3709.5	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TMS,isomer #9	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O	5197.9	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3312.2	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3667.8	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4688.1	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #2	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O[Si](C)(C)C	3315.5	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #2	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O[Si](C)(C)C	3731.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #2	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O[Si](C)(C)C	5089.9	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #3	C[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C	3276.0	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #3	C[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C	3682.2	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #3	C[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C	5484.6	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C	3325.6	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C	3786.5	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #4	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C	4663.9	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #5	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3390.2	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #5	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3771.0	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #5	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4838.5	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O	3323.2	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O	3801.4	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O	4676.3	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #7	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3388.4	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #7	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3787.7	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #7	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4851.1	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #8	C[Si](C)(C)N(C1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3396.6	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #8	C[Si](C)(C)N(C1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3906.8	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TMS,isomer #8	C[Si](C)(C)N(C1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	4813.2	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3310.5	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3873.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4253.0	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3388.0	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3869.0	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #2	C[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4464.2	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #3	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O	3392.3	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #3	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O	3987.0	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #3	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O	4428.7	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C21	3391.5	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C21	4000.7	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C21	4441.4	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,6TMS,isomer #1	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C	3409.4	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,6TMS,isomer #1	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C	4065.0	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,6TMS,isomer #1	C[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C	4127.9	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3923.1	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4343.4	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5277.2	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	4018.3	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	4457.2	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	5146.9	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3892.1	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4263.8	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(N)(=O)=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5734.5	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3962.4	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4404.2	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5052.3	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O	3955.3	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O	4398.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O	5323.1	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C1O	3840.1	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C1O	4362.0	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C1O	5663.3	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3965.3	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4415.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5062.8	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=C(Cl)N=C21	3952.6	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=C(Cl)N=C21	4407.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=C(Cl)N=C21	5336.9	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(N)(=O)=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C21	3840.6	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(N)(=O)=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C21	4365.4	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COS(N)(=O)=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C21	5669.2	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O	3924.1	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O	4498.4	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O	4987.4	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4074.2	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4737.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4722.1	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O[Si](C)(C)C(C)(C)C	4077.1	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O[Si](C)(C)C(C)(C)C	4730.2	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(Cl)N=C32)C1O[Si](C)(C)C(C)(C)C	5055.4	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C(C)(C)C	3970.7	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C(C)(C)C	4635.4	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COS(N)(=O)=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C1O[Si](C)(C)C(C)(C)C	5324.3	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4024.3	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4828.5	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4653.2	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4144.8	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4797.9	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4827.5	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4023.5	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4835.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(Cl)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4663.5	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4137.1	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4808.4	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4838.7	Standard polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	4114.1	Semi standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	4890.1	Standard non polar	33892256
5'-Sulfamoyl-2-chloroadenosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1N=CN2C1OC(COS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O)[Si](C)(C)C(C)(C)C	4770.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r00-5922000000-26bef4688fa88c638666	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine 10V, Positive-QTOF	splash10-001i-0309000000-9f2b16f00ec7f3a48103	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine 20V, Positive-QTOF	splash10-00di-0911000000-830611ecf540e37ea939	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine 40V, Positive-QTOF	splash10-00di-2900000000-97d9faf335c52a21546c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine 10V, Negative-QTOF	splash10-004i-0109000000-ff70704b0a359e437d31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine 20V, Negative-QTOF	splash10-00mk-9706000000-371c64ef1a4592cdd7e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Sulfamoyl-2-chloroadenosine 40V, Negative-QTOF	splash10-00l2-9503000000-e86b3a6a7423ac584ac1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15997272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13994713

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5'-Sulfamoyl-2-chloroadenosine (HMDB0248477)

MOL for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

3D MOL for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

3D SDF for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

3D-SDF for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

PDB for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

3D PDB for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

SMILES for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

INCHI for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

Structure for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

3D Structure for HMDB0248477 (5'-Sulfamoyl-2-chloroadenosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra