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Showing NP-Card for trans-zeatin riboside triphosphate (NP0339759)

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Record Information
Version2.0
Created at2024-09-11 23:24:46 UTC
Updated at2024-09-11 23:24:46 UTC
NP-MRD IDNP0339759
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-zeatin riboside triphosphate
Description Based on a literature review very few articles have been published on trans-zeatin riboside triphosphate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339759 (trans-zeatin riboside triphosphate)


  Mrv2104 05272301562D          

 37 39  0  0  0  0            999 V2000
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.7538    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -2.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -3.4212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0157   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -2.9032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -3.6568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5231   -2.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905   -3.0525    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -3.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -2.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -3.7200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 22 37  1  0  0  0  0
 17 37  1  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  3  27  -1  31  -1  36  -1
M  END
Download

3D MOL for NP0339759 (trans-zeatin riboside triphosphate)

Download
3D SDF for NP0339759 (trans-zeatin riboside triphosphate)

  Mrv2104 05272301562D          

 37 39  0  0  0  0            999 V2000
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.7538    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -2.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -3.4212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0157   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -2.9032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -3.6568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5231   -2.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905   -3.0525    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -3.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -2.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -3.7200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 22 37  1  0  0  0  0
 17 37  1  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  3  27  -1  31  -1  36  -1
M  END
> <DATABASE_ID>
NP0339759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)=CCNC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-3

> <INCHI_KEY>
AOFQQLZNDSBFLN-UHFFFAOYNA-K

> <FORMULA>
C15H21N5O14P3

> <MOLECULAR_WEIGHT>
588.277

> <EXACT_MASS>
588.03143211

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.342127949667955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}(hydrogen phosphonatooxy)phosphinate

> <JCHEM_LOGP>
-4.947847121538247

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.5498965792928951

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.898825240476372

> <JCHEM_PKA_STRONGEST_BASIC>
4.717370532893646

> <JCHEM_POLAR_SURFACE_AREA>
293.86

> <JCHEM_REFRACTIVITY>
118.83549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy(hydrogen phosphonatooxy)phosphinate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339759 (trans-zeatin riboside triphosphate)
Download
PDB for NP0339759 (trans-zeatin riboside triphosphate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.752  -3.186   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.292  -3.186   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.322  -5.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.136  -4.862   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.271  -4.235   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -2.517  -5.140   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -3.422  -3.895   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.612  -6.386   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0      -3.763  -6.046   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      -5.170  -5.419   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      -4.543  -4.012   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.796  -6.826   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0      -6.576  -4.793   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      -7.822  -5.698   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      -9.068  -6.603   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.727  -4.452   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.917  -6.944   0.000  0.00  0.00           O-1
HETATM   37  O   UNK     0       1.382  -2.416   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   22   17                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Download
3D PDB for NP0339759 (trans-zeatin riboside triphosphate)
Download
SMILES for NP0339759 (trans-zeatin riboside triphosphate)
CC(CO)=CCNC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O
Download
INCHI for NP0339759 (trans-zeatin riboside triphosphate)
InChI=1/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-3
Download
View in JSmol
Synonyms
ValueSource
trans-Zeatin riboside triphosphoric acidGenerator
Chemical FormulaC15H21N5O14P3
Average Mass588.2770 Da
Monoisotopic Mass588.03143 Da
IUPAC Name{[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy}(hydrogen phosphonatooxy)phosphinate
Traditional Name[(3,4-dihydroxy-5-{6-[(4-hydroxy-3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl)methyl phosphonato]oxy(hydrogen phosphonatooxy)phosphinate
CAS Registry NumberNot Available
SMILES
CC(CO)=CCNC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)C(O)C1O
InChI Identifier
InChI=1/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-3
InChI KeyAOFQQLZNDSBFLN-UHFFFAOYNA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.9ChemAxon
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)4.72ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area293.86 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity118.84 m³·mol⁻¹ChemAxon
Polarizability49.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available