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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:21:14 UTC

Update Date

2021-09-26 23:14:51 UTC

HMDB ID

HMDB0258140

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Description

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 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

HMDB0258140
     RDKit          3D
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydr...
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.9909    1.1311   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.5631   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.2363   -1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7695   -1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.5345   -1.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.2483   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    0.8132    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.5412    1.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.4521    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.6526    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    0.3098    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -1.0859    0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.1592    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -2.5673    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.4424    1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.1475   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.6693    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.7836   -0.7169 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0249    1.5680   -1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851    1.5804    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -0.7772   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.6827   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    2.0079   -0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703    0.7897   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631    1.9019    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.4041   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.9636    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    0.7133    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -0.9386    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -2.6524    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -2.8823   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.9340    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.5758   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    0.9781    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.2600   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.3820   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.6351   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END


  Mrv1652310061708282D          

 23 25  0  0  0  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -3.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.2201    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  6  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 22  7  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258140

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC(CO)C(OP(O)(O)=O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)

> <INCHI_KEY>
LNQVTSROQXJCDD-UHFFFAOYSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.224

> <EXACT_MASS>
347.063084809

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.962969965618996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-4.869960100943887

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.901547409193856

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8655335134754503

> <JCHEM_PKA_STRONGEST_BASIC>
3.91708863382946

> <JCHEM_POLAR_SURFACE_AREA>
186.06999999999996

> <JCHEM_REFRACTIVITY>
74.0685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-adenylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258140
     RDKit          3D
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydr...
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.9909    1.1311   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.5631   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.2363   -1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7695   -1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.5345   -1.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.2483   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    0.8132    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.5412    1.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.4521    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.6526    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    0.3098    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -1.0859    0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.1592    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -2.5673    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.4424    1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.1475   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.6693    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.7836   -0.7169 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0249    1.5680   -1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851    1.5804    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -0.7772   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.6827   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    2.0079   -0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703    0.7897   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631    1.9019    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.4041   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.9636    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    0.7133    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -0.9386    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -2.6524    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -2.8823   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.9340    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.5758   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    0.9781    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.2600   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.3820   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.6351   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

HEADER    PROTEIN                                 06-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-17         0                                  
HETATM    1  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.468  -2.162   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.138  -4.464   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.312  -5.651   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.952  -2.638   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0       3.632  -4.144   0.000  0.00  0.00           P+0
CONECT    1    4   16                                                       
CONECT    2   12   13                                                       
CONECT    3   14   15                                                       
CONECT    4    1    7   21                                                  
CONECT    5    8    9   14                                                  
CONECT    6    7   10   17                                                  
CONECT    7    4    6   22                                                  
CONECT    8    5   11   12                                                  
CONECT    9    5   13   15                                                  
CONECT   10    6   15   21                                                  
CONECT   11    8                                                            
CONECT   12    2    8                                                       
CONECT   13    2    9                                                       
CONECT   14    3    5                                                       
CONECT   15    3    9   10                                                  
CONECT   16    1                                                            
CONECT   17    6                                                            
CONECT   18   23                                                            
CONECT   19   23                                                            
CONECT   20   23                                                            
CONECT   21    4   10                                                       
CONECT   22    7   23                                                       
CONECT   23   18   19   20   22                                             
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0258140
HETATM    1  N1  UNL     1      -5.991   1.131  -0.009  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.742   0.563  -0.378  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.675  -0.236  -1.455  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.492  -0.769  -1.798  1.00  0.00           C  
HETATM    5  N3  UNL     1      -2.369  -0.535  -1.104  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.378   0.248  -0.029  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.600   0.813   0.344  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.320   1.541   1.438  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.014   1.452   1.747  1.00  0.00           C  
HETATM   10  N5  UNL     1      -1.430   0.653   0.840  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.044   0.310   0.827  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.161  -1.086   0.842  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.539  -1.159   0.694  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.945  -2.567   0.316  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.541  -3.442   1.320  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.942  -0.147  -0.334  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.920   0.669   0.233  1.00  0.00           O  
HETATM   18  P1  UNL     1       4.300   0.784  -0.717  1.00  0.00           P  
HETATM   19  O4  UNL     1       4.025   1.568  -1.958  1.00  0.00           O  
HETATM   20  O5  UNL     1       5.485   1.580   0.219  1.00  0.00           O  
HETATM   21  O6  UNL     1       4.846  -0.777  -1.073  1.00  0.00           O  
HETATM   22  C10 UNL     1       0.656   0.683  -0.461  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.016   2.008  -0.524  1.00  0.00           O  
HETATM   24  H1  UNL     1      -6.870   0.790  -0.431  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.063   1.902   0.691  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.465  -1.404  -2.662  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.576   1.964   2.596  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.530   0.713   1.659  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.983  -0.939   1.694  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.005  -2.652   0.063  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.374  -2.882  -0.605  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.402  -2.934   2.178  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.232  -0.576  -1.295  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.822   0.978   0.934  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.938  -1.260  -0.233  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.097   0.382  -1.362  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.269   2.635  -0.380  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   26
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   27
CONECT   10   11
CONECT   11   12   22   28
CONECT   12   13
CONECT   13   14   16   29
CONECT   14   15   30   31
CONECT   15   32
CONECT   16   17   22   33
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   34
CONECT   21   35
CONECT   22   23   36
CONECT   23   37
END

HMDB0258140
     RDKit          3D
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydr...
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.9909    1.1311   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.5631   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -0.2363   -1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7695   -1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.5345   -1.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    0.2483   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    0.8132    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.5412    1.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.4521    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.6526    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    0.3098    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -1.0859    0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.1592    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -2.5673    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.4424    1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.1475   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.6693    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.7836   -0.7169 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0249    1.5680   -1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851    1.5804    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -0.7772   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.6827   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    2.0079   -0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8703    0.7897   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631    1.9019    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.4041   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.9636    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    0.7133    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -0.9386    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -2.6524    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -2.8823   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.9340    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.5758   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    0.9781    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.2600   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.3820   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    2.6351   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 16 22  1  0
 22 23  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate	Generator
Adenosine-3-phosphate	Generator

Chemical Formula

C₁₀H₁₄N₅O₇P

Average Molecular Weight

347.224

Monoisotopic Molecular Weight

347.063084809

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

3'-adenylic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(CO)C(OP(O)(O)=O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)

InChI Key

LNQVTSROQXJCDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

Pentose phosphate
Ribonucleoside 3'-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
N-substituted imidazole
Monosaccharide
Pyrimidine
Imidolactam
Alkyl phosphate
Heteroaromatic compound
Tetrahydrofuran
Azole
Imidazole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.87	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.07 m³·mol⁻¹	ChemAxon
Polarizability	29.96 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]+	169.454	30932474
DeepCCS	[M-H]-	167.096	30932474
DeepCCS	[M-2H]-	200.1	30932474
DeepCCS	[M+Na]+	175.547	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	173.0	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	169.6	32859911
AllCCS	[M+Na-2H]-	169.2	32859911
AllCCS	[M+HCOO]-	168.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate	NC1=C2N=CN(C3OC(CO)C(OP(O)(O)=O)C3O)C2=NC=N1	3725.6	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate	NC1=C2N=CN(C3OC(CO)C(OP(O)(O)=O)C3O)C2=NC=N1	2476.4	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate	NC1=C2N=CN(C3OC(CO)C(OP(O)(O)=O)C3O)C2=NC=N1	3239.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3087.3	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3001.0	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	4715.2	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3191.7	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3222.3	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4528.1	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3130.9	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3019.9	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4806.2	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3082.1	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3097.3	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4659.6	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3145.8	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3135.0	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	4701.2	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	3155.5	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	3195.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	4719.5	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	3099.8	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	3050.8	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	4624.7	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3151.8	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3080.7	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4646.0	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3155.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3152.9	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(OP(=O)(O)O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4660.6	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3151.9	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3198.7	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4561.6	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3056.3	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3034.5	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4423.7	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3093.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3053.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4375.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O	3104.8	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O	3142.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O	4310.9	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3116.3	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3166.8	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4313.9	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O[Si](C)(C)C	3123.8	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O[Si](C)(C)C	3214.1	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O[Si](C)(C)C	4254.5	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3116.3	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3125.7	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4261.6	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3130.4	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3181.7	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4203.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3155.8	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	3279.9	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C	4121.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3098.8	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3088.8	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4021.9	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3101.3	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3126.6	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3909.9	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3122.4	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3220.6	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3872.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3120.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3184.1	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3823.1	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3129.7	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3127.5	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3630.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3710.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3617.1	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4830.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3762.5	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3803.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4595.2	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3730.5	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3669.9	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4849.8	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3697.6	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3660.9	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4776.7	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	3726.4	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	3748.7	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4798.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	3761.3	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	3817.9	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O	4707.0	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	3700.4	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	3598.7	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N)N=CN=C21	4737.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3726.4	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3679.1	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4746.6	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3771.1	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3754.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4655.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3723.7	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3742.7	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4689.4	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3787.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3743.1	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4597.7	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3815.5	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3838.8	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4539.3	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3828.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3933.4	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4364.8	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3825.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3885.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4504.5	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3832.4	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3994.4	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4349.7	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3820.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3829.4	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4456.2	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3828.6	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3937.4	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4304.8	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	3840.4	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	3976.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C	4273.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9511000000-80f5030da41a88c5adf7	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid GC-MS (TBDMS_2_7) - 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 - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 10V, Positive-QTOF	splash10-000i-3903000000-4ff01a5c8df2ca2340ba	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 20V, Positive-QTOF	splash10-000i-0900000000-e6ccaec2fd5ff92de390	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 40V, Positive-QTOF	splash10-000i-3900000000-6f87412ee6507c594b2b	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 10V, Negative-QTOF	splash10-0032-4709000000-2283f196f008a4c65cae	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 20V, Negative-QTOF	splash10-001i-3900000000-a27e7534b41c72ea1031	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 40V, Negative-QTOF	splash10-004i-9600000000-3433ca47e313d1b95a5c	2018-04-06	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

224592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

256105

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 [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (HMDB0258140)

MOL for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D MOL for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D SDF for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D-SDF for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

PDB for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D PDB for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

SMILES for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

INCHI for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

Structure for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

3D Structure for HMDB0258140 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra