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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-01-29 15:42:29 UTC

Update Date

2021-09-14 14:58:02 UTC

HMDB ID

HMDB0011617

Secondary Accession Numbers

HMDB11617

Metabolite Identification

Common Name

Adenosine 2'-phosphate

Description

Adenosine 2'-phosphate is converted enzymatically from adenosine 2',3'-cyclic phosphate via the enzyme 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). In the brain, this enzyme acts on 2',3'-cyclic AMP more rapidly than on the UMP or CMP derivatives. In the liver, this enzyme acts on 2',3'-cyclic CMP more rapidly than on the purine derivatives; it also hydrolyses the corresponding 3',5'-cyclic phosphates, more slowly. This latter enzyme has been called cyclic-CMP phosphodiesterase. (KEGG). This enzyme belongs to the family of hydrolases, specifically those acting on phosphoric diester bonds. The systematic name of this enzyme class is nucleoside-2',3'-cyclic-phosphate 2'-nucleotidohydrolase. (Wikipedia).

Structure

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

HMDB0011617
     RDKit          3D
Adenosine 2'-phosphate
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.2339   -1.3047    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.0445   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -1.4200   -1.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.1588   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.5071   -1.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.1302   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.3853    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.1047    1.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.6603    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.5097    0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.9978    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    1.3156   -1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    1.6568   -1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1000    3.0988   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    3.3143   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.6872   -0.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1612   -0.2615   -1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.0791    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533   -1.2179    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -2.2202    1.5113 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8180   -1.7551    2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -2.1981    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -3.8209    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -2.0909    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -0.6780   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.4907   -3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    1.1325    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.9342    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    1.5353   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    3.3693    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.7476   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    3.2968   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.2239    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.2367   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.1609    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -3.0350    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -4.3425    1.8957 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  7  2  1  0
 18 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  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  1
 22 36  1  0
 23 37  1  0
M  END


  Mrv0541 02241201472D          

 23 25  0  0  1  0            999 V2000
    9.4695   -8.8941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9845   -9.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369   -9.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020   -8.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2202   -5.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2202   -6.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058   -7.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -5.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -6.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048   -5.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4898   -6.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048   -6.8609    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   11.2598   -7.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0444   -7.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749   -8.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2598   -8.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0444   -8.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7118   -9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6256  -10.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058   -4.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544   -8.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048   -9.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
  6  5  2  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  6  0  0  0
 16 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21  7  1  0  0  0  0
 22  1  1  0  0  0  0
 16 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0011617

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

> <INCHI_KEY>
QDFHPFSBQFLLSW-VTHZCTBJSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.372351171757373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-4.813372996938782

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.815683881751797

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6902710437260553

> <JCHEM_PKA_STRONGEST_BASIC>
4.913987171046688

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
74.0685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011617
     RDKit          3D
Adenosine 2'-phosphate
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.2339   -1.3047    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.0445   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -1.4200   -1.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.1588   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.5071   -1.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.1302   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.3853    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.1047    1.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.6603    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.5097    0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.9978    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    1.3156   -1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    1.6568   -1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1000    3.0988   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    3.3143   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.6872   -0.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1612   -0.2615   -1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.0791    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533   -1.2179    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -2.2202    1.5113 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8180   -1.7551    2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -2.1981    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -3.8209    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -2.0909    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -0.6780   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.4907   -3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    1.1325    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.9342    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    1.5353   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    3.3693    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.7476   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    3.2968   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.2239    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.2367   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.1609    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -3.0350    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -4.3425    1.8957 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  7  2  1  0
 18 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  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  1
 22 36  1  0
 23 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  P   UNK     0      17.676 -16.602   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      16.771 -17.848   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.922 -17.507   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.430 -15.697   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.078 -10.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.078 -12.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.744 -10.021   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      17.744 -13.101   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      16.410 -10.791   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.410 -12.331   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      20.542 -10.315   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      21.448 -11.561   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      20.542 -12.807   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      21.018 -14.272   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.483 -14.747   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.113 -15.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.018 -16.763   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.483 -16.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.729 -17.193   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      23.568 -18.724   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      17.744  -8.481   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      18.582 -15.357   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.542 -18.228   0.000  0.00  0.00           O+0
CONECT    1    2    3    4   22                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    7   11    6                                                  
CONECT    6    8    5   13                                                  
CONECT    7    5    9   21                                                  
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   18                                                       
CONECT   16   14   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   15   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    7                                                            
CONECT   22    1   16                                                       
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0011617
HETATM    1  N1  UNL     1       5.234  -1.305   0.023  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.989  -1.045  -0.605  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.715  -1.420  -1.880  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.517  -1.159  -2.455  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.564  -0.507  -1.747  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.806  -0.130  -0.502  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.007  -0.385   0.093  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.961   0.105   1.334  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.751   0.660   1.520  1.00  0.00           C  
HETATM   10  N5  UNL     1       1.046   0.510   0.381  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.286   0.998   0.260  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.497   1.316  -1.077  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.828   1.657  -1.118  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.100   3.099  -0.745  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.494   3.314  -0.828  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.540   0.687  -0.201  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.161  -0.261  -1.004  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.383   0.079   0.589  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.253  -1.218   0.184  1.00  0.00           O  
HETATM   20  P1  UNL     1      -1.566  -2.220   1.511  1.00  0.00           P  
HETATM   21  O5  UNL     1      -2.818  -1.755   2.248  1.00  0.00           O  
HETATM   22  O6  UNL     1      -0.300  -2.198   2.633  1.00  0.00           O  
HETATM   23  O7  UNL     1      -1.840  -3.821   1.037  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.385  -2.091   0.676  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.037  -0.678  -0.181  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.378  -1.491  -3.472  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.457   1.133   2.452  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.417   1.934   0.841  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.171   1.535  -2.177  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.719   3.369   0.241  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.663   3.748  -1.531  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.787   3.297  -1.762  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.240   1.224   0.452  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.477   0.237  -1.819  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.652   0.161   1.652  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.239  -3.035   2.617  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.893  -4.343   1.896  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   18   28
CONECT   12   13
CONECT   13   14   16   29
CONECT   14   15   30   31
CONECT   15   32
CONECT   16   17   18   33
CONECT   17   34
CONECT   18   19   35
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   36
CONECT   23   37
END

HMDB0011617
     RDKit          3D
Adenosine 2'-phosphate
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.2339   -1.3047    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.0445   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -1.4200   -1.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.1588   -2.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.5071   -1.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.1302   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.3853    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.1047    1.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.6603    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.5097    0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.9978    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    1.3156   -1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    1.6568   -1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1000    3.0988   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    3.3143   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.6872   -0.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1612   -0.2615   -1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.0791    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2533   -1.2179    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -2.2202    1.5113 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8180   -1.7551    2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -2.1981    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -3.8209    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -2.0909    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -0.6780   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.4907   -3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    1.1325    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.9342    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    1.5353   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    3.3693    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.7476   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    3.2968   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.2239    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.2367   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.1609    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -3.0350    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -4.3425    1.8957 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  7  2  1  0
 18 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  6
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  1
 17 34  1  0
 18 35  1  1
 22 36  1  0
 23 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenosine 2'-phosphoric acid	Generator
2'-Adenylic acid	HMDB
Adenosine-2'-monophosphate	HMDB
AMP 2'-Phosphate	HMDB
2'-AMP	MeSH, HMDB
2'-Adenosine monophosphate	MeSH, HMDB
Adenosine 2' phosphate	MeSH, HMDB
Adenosine monophosphate	MeSH, HMDB
Adenosine phosphate disodium	MeSH, HMDB
Phosphate dipotassium, adenosine	MeSH, HMDB
5'-Phosphate, adenosine	MeSH, HMDB
AMP	MeSH, HMDB
Acid, 2'-adenylic	MeSH, HMDB
Acid, 5'-adenylic	MeSH, HMDB
Adenosine 5' phosphate	MeSH, HMDB
Adenosine 5'-phosphate	MeSH, HMDB
Adenosine phosphate dipotassium	MeSH, HMDB
Phosphaden	MeSH, HMDB
Phosphate disodium, adenosine	MeSH, HMDB
2' Adenosine monophosphate	MeSH, HMDB
5'-Adenylic acid	MeSH, HMDB
Adenosine 3' phosphate	MeSH, HMDB
Dipotassium, adenosine phosphate	MeSH, HMDB
Disodium, adenosine phosphate	MeSH, HMDB
2' Adenylic acid	MeSH, HMDB
5' Adenylic acid	MeSH, HMDB
Adenosine 3'-phosphate	MeSH, HMDB
Adenylic acid	MeSH, HMDB
Monophosphate, 2'-adenosine	MeSH, HMDB
{[(3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate	Generator, HMDB
Adenosine 2'-phosphate	MeSH

Chemical Formula

C₁₀H₁₄N₅O₇P

Average Molecular Weight

347.2212

Monoisotopic Molecular Weight

347.063084339

IUPAC Name

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

Traditional Name

[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

130-49-4

SMILES

NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O

InChI Identifier

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

InChI Key

QDFHPFSBQFLLSW-VTHZCTBJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
N-glycosyl compound
Glycosyl compound
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
N-substituted imidazole
Organic phosphoric acid derivative
Imidazole
Tetrahydrofuran
Azole
Heteroaromatic compound
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Primary alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Placenta (HMDB: HMDB0011617)

Source

Endogenous

Endogenous (HMDB: HMDB0011617)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.51 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.69	ChemAxon
pKa (Strongest Basic)	4.91	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	29.37 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
DarkChem	[M+H]+	177.192	31661259
DarkChem	[M-H]-	172.33	31661259
DeepCCS	[M+H]+	165.653	30932474
DeepCCS	[M-H]-	163.295	30932474
DeepCCS	[M-2H]-	197.15	30932474
DeepCCS	[M+Na]+	173.256	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]-	169.1	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenosine 2'-phosphate	NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O	3661.5	Standard polar	33892256
Adenosine 2'-phosphate	NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O	2433.0	Standard non polar	33892256
Adenosine 2'-phosphate	NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O	3217.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenosine 2'-phosphate,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	3172.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	3170.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N)N=CN=C32)O[C@H](CO)[C@H]1O	3206.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O	3195.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	3079.5	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	3118.3	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	3124.0	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3138.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	3125.0	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C	3140.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	3173.5	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C	3159.9	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3041.5	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2936.5	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4767.9	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O	3140.6	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O	3123.5	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O	4490.3	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	3041.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	3016.9	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O	4855.3	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3064.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3031.2	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	4702.7	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	3102.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	3092.4	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C	4727.6	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	3070.6	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	3164.8	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	4756.4	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3078.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2953.3	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4617.8	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	3106.0	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	3020.9	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	4615.3	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O	3100.3	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O	3088.3	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O	4634.3	Standard polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3125.8	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3114.1	Standard non polar	33892256
Adenosine 2'-phosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4521.3	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3042.6	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2930.5	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4484.5	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	3061.9	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	2993.4	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C	4392.6	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	3046.8	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	3063.6	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C	4326.2	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3088.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3075.9	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4324.0	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	3086.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	3104.9	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O	4268.5	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3092.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3013.7	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4202.1	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3102.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3035.4	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4141.6	Standard polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C	3122.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C	3115.3	Standard non polar	33892256
Adenosine 2'-phosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C	4068.4	Standard polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3097.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2975.4	Standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4024.8	Standard polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3093.6	Semi standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2990.7	Standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3901.5	Standard polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3110.0	Semi standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3051.5	Standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O	3880.7	Standard polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3121.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2995.4	Standard non polar	33892256
Adenosine 2'-phosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3755.3	Standard polar	33892256
Adenosine 2'-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3138.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2952.2	Standard non polar	33892256
Adenosine 2'-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3627.7	Standard polar	33892256
Adenosine 2'-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	3419.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O	3422.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N)N=CN=C32)O[C@H](CO)[C@H]1O	3427.5	Semi standard non polar	33892256
Adenosine 2'-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O	3406.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3544.9	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3566.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O	3525.5	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3562.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	3530.3	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C(C)(C)C	3554.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3552.5	Semi standard non polar	33892256
Adenosine 2'-phosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)[Si](C)(C)C(C)(C)C	3559.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3651.9	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3495.2	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4877.2	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O	3699.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O	3697.8	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O	4567.0	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	3628.8	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	3614.5	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O	4868.4	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3663.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3537.5	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O	4814.1	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3675.6	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3654.9	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4813.0	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	3663.9	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	3757.1	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O	4735.0	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3653.3	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3462.1	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N)N=CN=C32)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4737.0	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3664.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3578.6	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4704.8	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O	3685.9	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O	3680.9	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O	4626.9	Standard polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3681.6	Semi standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3621.3	Standard non polar	33892256
Adenosine 2'-phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4655.3	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3777.8	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3559.9	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4643.3	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3788.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3702.3	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4541.1	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3764.0	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	3800.6	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	4374.3	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3812.7	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3734.0	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4515.0	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3792.1	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3826.7	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	4363.8	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3797.2	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3669.7	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4410.1	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3802.9	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3759.0	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4257.0	Standard polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C(C)(C)C	3807.4	Semi standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C(C)(C)C	3791.5	Standard non polar	33892256
Adenosine 2'-phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@H](CO)[C@H]1O)O[Si](C)(C)C(C)(C)C	4247.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 2'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9111000000-30858a96532ff89d651f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 2'-phosphate GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9100200000-d0f6652856d0c3a7b618	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 2'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 10V, Positive-QTOF	splash10-000i-0941000000-0d2f4c87b9492b797b1a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 20V, Positive-QTOF	splash10-000i-0900000000-05494a612a44c915d42c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 40V, Positive-QTOF	splash10-000i-0900000000-c69e1b186d62119a3e6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 10V, Negative-QTOF	splash10-000t-4509000000-0758f239dfa7d66c56d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 20V, Negative-QTOF	splash10-001i-3900000000-078e645388a3975224b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 40V, Negative-QTOF	splash10-004i-9500000000-a2593421479e03ad710f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 10V, Negative-QTOF	splash10-0002-0009000000-887ea9bd64e5c2f7cd0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 20V, Negative-QTOF	splash10-004i-9223000000-4a8a1e632605235ae842	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 40V, Negative-QTOF	splash10-0059-9700000000-fdc7c166e548c05e4e08	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 10V, Positive-QTOF	splash10-0002-0109000000-65ac3022ced102991667	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 20V, Positive-QTOF	splash10-000b-0409000000-362f9f527eb0693efd01	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 2'-phosphate 40V, Positive-QTOF	splash10-000i-3901000000-79f8e1b6d41722636c5a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

Placenta

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481006

PDB ID

Not Available

ChEBI ID

28223

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)

Download (PDF)

General References

HOLLANDER VP, HOLLANDER N, BROWN JD: Inhibition of steroid-mediated pyridine nucleotide transhydrogenase and 17-betta-hydroxysteroid dehydrogenase by 2'adenylic acid. Proc Soc Exp Biol Med. 1959 Jul;101(3):475-7. [PubMed:13675287 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. 2',3'-cyclic-nucleotide 3'-phosphodiesterase

General function:: Involved in 2',3'-cyclic-nucleotide 3'-phosphodiesterase activity
Specific function:: May participate in RNA metabolism in the myelinating cell, CNP is the third most abundant protein in central nervous system myelin (By similarity).
Gene Name:: CNP
Uniprot ID:: P09543
Molecular weight:: 47578.22

Showing metabocard for Adenosine 2'-phosphate (HMDB0011617)

MOL for HMDB0011617 (Adenosine 2'-phosphate)

3D MOL for HMDB0011617 (Adenosine 2'-phosphate)

3D SDF for HMDB0011617 (Adenosine 2'-phosphate)

3D-SDF for HMDB0011617 (Adenosine 2'-phosphate)

PDB for HMDB0011617 (Adenosine 2'-phosphate)

3D PDB for HMDB0011617 (Adenosine 2'-phosphate)

SMILES for HMDB0011617 (Adenosine 2'-phosphate)

INCHI for HMDB0011617 (Adenosine 2'-phosphate)

Structure for HMDB0011617 (Adenosine 2'-phosphate)

3D Structure for HMDB0011617 (Adenosine 2'-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes