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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:05:13 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062755

Secondary Accession Numbers

HMDB62755

Metabolite Identification

Common Name

5'-xanthylate(2-)

Description

{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleosides. Purine 2',3'-dideoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review very few articles have been published on {[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid.

Structure

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

HMDB0062755
     RDKit          3D
5'-xanthylate(2-)
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.8352   -0.2582    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.6625   -0.3870 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1621    0.7630   -1.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    2.1830    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.0195   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.3420    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.9402    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -0.0464   -0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.5193   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.5263   -0.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.8596   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.4611   -0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.4961   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    1.5057   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    2.6656   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    0.3400   -0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.8264   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -2.0633   -0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.8345   -0.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    0.2946   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.3871    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -2.7506    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.1432    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.0094    2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -0.0501   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    2.3091    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.1205    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.5201    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.8840   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.1163   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    2.3454   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    3.3608    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -2.7142    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.0943    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -2.9940   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.0222    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.8240    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 15 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


  Mrv1652305171818582D          

 24 26  0  0  0  0            999 V2000
   -0.3984    2.0890    0.0000 C   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 P   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 O   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
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 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
   -1.1831    1.0091    0.0000 C   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
   -1.1831    1.8341    0.0000 C   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
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21  1  1  0  0  0  0
 14 10  1  0  0  0  0
 18 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062755

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=C(O)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)

> <INCHI_KEY>
DCTLYFZHFGENCW-UHFFFAOYSA-N

> <FORMULA>
C10H13N4O9P

> <MOLECULAR_WEIGHT>
364.207

> <EXACT_MASS>
364.042015013

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.183706498681374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.5589475752774082

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2505200647987005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2546208352375645

> <JCHEM_PKA_STRONGEST_BASIC>
0.0479982762817972

> <JCHEM_POLAR_SURFACE_AREA>
200.50999999999996

> <JCHEM_REFRACTIVITY>
73.2759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2,6-dihydroxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062755
     RDKit          3D
5'-xanthylate(2-)
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.8352   -0.2582    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.6625   -0.3870 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1621    0.7630   -1.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    2.1830    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.0195   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.3420    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.9402    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -0.0464   -0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.5193   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.5263   -0.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.8596   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.4611   -0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.4961   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    1.5057   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    2.6656   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    0.3400   -0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.8264   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -2.0633   -0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.8345   -0.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    0.2946   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.3871    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -2.7506    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.1432    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.0094    2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -0.0501   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    2.3091    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.1205    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.5201    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.8840   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.1163   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    2.3454   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    3.3608    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -2.7142    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.0943    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -2.9940   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.0222    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.8240    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 15 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                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.298   6.509   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -0.822   7.973   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -0.347   9.438   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.287   8.449   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.642   7.497   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
CONECT    1    2    8   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   10                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   24                                                  
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22    1                                                  
CONECT   22   21                                                            
CONECT   23   16                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0062755
HETATM    1  O1  UNL     1       5.835  -0.258   0.622  1.00  0.00           O  
HETATM    2  P1  UNL     1       5.190   0.662  -0.387  1.00  0.00           P  
HETATM    3  O2  UNL     1       6.162   0.763  -1.766  1.00  0.00           O  
HETATM    4  O3  UNL     1       5.005   2.183   0.322  1.00  0.00           O  
HETATM    5  O4  UNL     1       3.675  -0.019  -0.786  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.024  -0.342   0.404  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.694  -0.940   0.046  1.00  0.00           C  
HETATM    8  O5  UNL     1       0.901  -0.046  -0.688  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.383  -0.519  -0.640  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.378   0.526  -0.574  1.00  0.00           N  
HETATM   11  C4  UNL     1      -1.254   1.860  -0.597  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.471   2.461  -0.510  1.00  0.00           N  
HETATM   13  C5  UNL     1      -3.378   1.496  -0.431  1.00  0.00           C  
HETATM   14  C6  UNL     1      -4.746   1.506  -0.326  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.491   2.666  -0.281  1.00  0.00           O  
HETATM   16  N3  UNL     1      -5.404   0.340  -0.265  1.00  0.00           N  
HETATM   17  C7  UNL     1      -4.769  -0.826  -0.302  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.409  -2.063  -0.241  1.00  0.00           O  
HETATM   19  N4  UNL     1      -3.435  -0.834  -0.404  1.00  0.00           N  
HETATM   20  C8  UNL     1      -2.708   0.295  -0.470  1.00  0.00           C  
HETATM   21  C9  UNL     1      -0.513  -1.387   0.584  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.539  -2.751   0.269  1.00  0.00           O  
HETATM   23  C10 UNL     1       0.815  -1.143   1.274  1.00  0.00           C  
HETATM   24  O9  UNL     1       0.763   0.009   2.052  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.730  -0.050  -1.890  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.764   2.309   0.950  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.597  -1.120   0.947  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.859   0.520   1.052  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.753  -1.884  -0.501  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.561  -1.116  -1.574  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.276   2.345  -0.677  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.436   3.361   0.450  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.015  -2.714   0.453  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.371  -1.094   1.216  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.227  -2.994  -0.368  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.134  -2.022   1.855  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.863   0.824   1.499  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   25
CONECT    4   26
CONECT    5    6
CONECT    6    7   27   28
CONECT    7    8   23   29
CONECT    8    9
CONECT    9   10   21   30
CONECT   10   11   20
CONECT   11   12   12   31
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   32
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   33
CONECT   19   20   20
CONECT   21   22   23   34
CONECT   22   35
CONECT   23   24   36
CONECT   24   37
END

HMDB0062755
     RDKit          3D
5'-xanthylate(2-)
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.8352   -0.2582    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.6625   -0.3870 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1621    0.7630   -1.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    2.1830    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.0195   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.3420    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.9402    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -0.0464   -0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.5193   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    0.5263   -0.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.8596   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    2.4611   -0.5098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.4961   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    1.5057   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    2.6656   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    0.3400   -0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.8264   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -2.0633   -0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.8345   -0.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    0.2946   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.3871    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -2.7506    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.1432    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.0094    2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -0.0501   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    2.3091    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.1205    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.5201    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.8840   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.1163   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    2.3454   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    3.3608    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -2.7142    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.0943    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -2.9940   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.0222    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.8240    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  7  1  0
 20 10  1  0
 20 13  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 15 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-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonate	Generator
5'-Xanthylic acid(2-)	Generator

Chemical Formula

C₁₀H₁₃N₄O₉P

Average Molecular Weight

364.207

Monoisotopic Molecular Weight

364.042015013

IUPAC Name

{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[5-(2,6-dihydroxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=C(O)N=C2O

InChI Identifier

InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)

InChI Key

DCTLYFZHFGENCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleosides. Purine 2',3'-dideoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2',3'-dideoxyribonucleosides

Direct Parent

Purine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Purine 2',3'-dideoxyribonucleoside
Imidazopyrimidine
Purine
Alkyl aryl ether
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Oxolane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.14 g/l	ALOGPS
LogP	-1.34	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.25	ChemAxon
pKa (Strongest Basic)	0.048	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.28 m³·mol⁻¹	ChemAxon
Polarizability	30.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	171.968	30932474
DeepCCS	[M-H]-	169.61	30932474
DeepCCS	[M-2H]-	202.495	30932474
DeepCCS	[M+Na]+	178.061	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	171.4	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-xanthylate(2-)	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=C(O)N=C2O	4052.0	Standard polar	33892256
5'-xanthylate(2-)	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=C(O)N=C2O	2244.1	Standard non polar	33892256
5'-xanthylate(2-)	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C1N=C(O)N=C2O	3329.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-xanthylate(2-),1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O	3471.7	Semi standard non polar	33892256
5'-xanthylate(2-),1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(O)N=C(O)N=C21	3471.3	Semi standard non polar	33892256
5'-xanthylate(2-),1TMS,isomer #3	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O)C2=N1	3387.7	Semi standard non polar	33892256
5'-xanthylate(2-),1TMS,isomer #4	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O)C1O	3351.9	Semi standard non polar	33892256
5'-xanthylate(2-),1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(O)N=C(O)N=C32)C(O)C1O	3529.1	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #1	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	3290.4	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #10	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O	3323.2	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #11	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(O)N=C(O)N=C32)C(O)C1O)O[Si](C)(C)C	3493.2	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #2	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3349.2	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O[Si](C)(C)C	3423.8	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O	3475.9	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #5	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C	3281.0	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #6	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3339.6	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(O)N=C(O)N=C21	3473.6	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #8	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O)C2=N1	3225.2	Semi standard non polar	33892256
5'-xanthylate(2-),2TMS,isomer #9	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	3378.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O)C2=N1	3114.0	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #10	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3300.8	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(O)N=C(O)N=C21	3406.7	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #12	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O)C2=N1	3152.3	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #13	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3322.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #14	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3251.2	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #2	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3191.1	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #3	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3224.7	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #4	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3285.8	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #5	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3303.3	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O[Si](C)(C)C	3396.0	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O	3410.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #8	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C)C2=N1	3107.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TMS,isomer #9	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3219.2	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3074.4	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #10	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3254.3	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #11	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O)C2=N1	3157.6	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #2	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3134.7	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #3	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3168.6	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #4	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3176.8	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #5	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3248.3	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #6	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3258.9	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O[Si](C)(C)C	3332.8	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #8	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3134.3	Semi standard non polar	33892256
5'-xanthylate(2-),4TMS,isomer #9	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3170.2	Semi standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3112.3	Semi standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3077.6	Standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	4047.1	Standard polar	33892256
5'-xanthylate(2-),5TMS,isomer #2	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3144.9	Semi standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #2	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3131.1	Standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #2	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=N1	3970.6	Standard polar	33892256
5'-xanthylate(2-),5TMS,isomer #3	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3141.2	Semi standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #3	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3100.3	Standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #3	C[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3775.6	Standard polar	33892256
5'-xanthylate(2-),5TMS,isomer #4	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3210.8	Semi standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #4	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3088.1	Standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #4	C[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3824.7	Standard polar	33892256
5'-xanthylate(2-),5TMS,isomer #5	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3138.5	Semi standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #5	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3155.8	Standard non polar	33892256
5'-xanthylate(2-),5TMS,isomer #5	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=N1	3990.6	Standard polar	33892256
5'-xanthylate(2-),6TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3124.5	Semi standard non polar	33892256
5'-xanthylate(2-),6TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3072.6	Standard non polar	33892256
5'-xanthylate(2-),6TMS,isomer #1	C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=N1	3699.4	Standard polar	33892256
5'-xanthylate(2-),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O	3747.7	Semi standard non polar	33892256
5'-xanthylate(2-),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(O)N=C(O)N=C21	3745.0	Semi standard non polar	33892256
5'-xanthylate(2-),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O)C2=N1	3632.3	Semi standard non polar	33892256
5'-xanthylate(2-),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O)C1O	3593.0	Semi standard non polar	33892256
5'-xanthylate(2-),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(O)N=C(O)N=C32)C(O)C1O	3771.9	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3714.2	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3756.9	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(O)N=C(O)N=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	3961.7	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	3776.3	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O[Si](C)(C)C(C)(C)C	3885.4	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O	3939.6	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3707.9	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	3769.4	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(O)N=C(O)N=C21	3938.6	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O)C2=N1	3637.6	Semi standard non polar	33892256
5'-xanthylate(2-),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	3808.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	3764.7	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	3910.3	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(O)N=C(O)N=C21	4033.5	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	3830.2	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	3949.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3865.7	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3783.0	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3831.8	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3874.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	3907.4	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O[Si](C)(C)C(C)(C)C	4019.5	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O	4036.5	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	3758.9	Semi standard non polar	33892256
5'-xanthylate(2-),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3833.4	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3881.3	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	4011.2	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=N1	3934.5	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	3932.2	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)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'-xanthylate(2-),4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3941.9	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=N1	3993.2	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=NC(O)=C2N=CN(C3OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=N1	4016.8	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(O)N=C(O)N=C32)C1O[Si](C)(C)C(C)(C)C	4042.8	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=CN(C3OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=N1	3921.0	Semi standard non polar	33892256
5'-xanthylate(2-),4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=NC(O)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3935.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9613000000-30c258004b5819ba3c87	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-xanthylate(2-) GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	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'-xanthylate(2-) 10V, Positive-QTOF	splash10-0udi-0913000000-669b9f6b165cdf355d9f	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 20V, Positive-QTOF	splash10-0udi-0900000000-e659f2a392c4ee57e238	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 40V, Positive-QTOF	splash10-0udi-0900000000-6ee401a13bfc3c987ac0	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 10V, Negative-QTOF	splash10-0imi-6409000000-3f85d71bf50815a7c933	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 20V, Negative-QTOF	splash10-0fbc-9300000000-37113087f730d7b8571b	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 40V, Negative-QTOF	splash10-004i-9100000000-6fe68cd14323db7b14ce	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 10V, Negative-QTOF	splash10-03di-3009000000-8a668987618bcd1531e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 20V, Negative-QTOF	splash10-004i-9000000000-2e8a0ba19dc3fc94d550	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 40V, Negative-QTOF	splash10-004i-9201000000-994dbbe7a013b3c92a1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 10V, Positive-QTOF	splash10-0udi-0900000000-aa590d8b5f9c9694ae7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 20V, Positive-QTOF	splash10-0udi-0900000000-162c5655f656de3bb6fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-xanthylate(2-) 40V, Positive-QTOF	splash10-0udr-1900000000-00312d3b4596974b4f7b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1190

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5'-xanthylate(2-) (HMDB0062755)

MOL for HMDB0062755 (5'-xanthylate(2-))

3D MOL for HMDB0062755 (5'-xanthylate(2-))

3D SDF for HMDB0062755 (5'-xanthylate(2-))

3D-SDF for HMDB0062755 (5'-xanthylate(2-))

PDB for HMDB0062755 (5'-xanthylate(2-))

3D PDB for HMDB0062755 (5'-xanthylate(2-))

SMILES for HMDB0062755 (5'-xanthylate(2-))

INCHI for HMDB0062755 (5'-xanthylate(2-))

Structure for HMDB0062755 (5'-xanthylate(2-))

3D Structure for HMDB0062755 (5'-xanthylate(2-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra