NP-MRD: Showing NP-Card for ADP ribose 1'',2''-cyclic phosphate (NP0339873)

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Record Information

Version

2.0

Created at

2024-09-11 23:58:29 UTC

Updated at

2024-09-11 23:58:30 UTC

NP-MRD ID

NP0339873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ADP ribose 1'',2''-cyclic phosphate

Description

ADP ribose 1'',2''-cyclic phosphate belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on ADP ribose 1'',2''-cyclic phosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302302D          

 39 43  0  0  0  0            999 V2000
    1.4762   -9.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993  -10.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862  -11.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717  -10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819  -11.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964  -10.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095  -11.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941  -10.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657  -10.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -9.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -9.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072  -11.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740  -11.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535  -11.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -9.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724  -11.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063  -10.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -9.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -8.4210    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -7.7065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -8.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -6.8815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7762   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -6.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -5.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -6.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528   -6.9920    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659   -6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659   -7.5441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0679   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -7.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -8.8335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9993   -8.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  2 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 37  1  0  0  0  0
 30 36  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  2  0  0  0  0
M  CHG  3  24  -1  34  -1  38  -1
M  END


  Mrv2104 05272302302D          

 39 43  0  0  0  0            999 V2000
    1.4762   -9.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993  -10.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862  -11.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717  -10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819  -11.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964  -10.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095  -11.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941  -10.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657  -10.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -9.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -9.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072  -11.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740  -11.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535  -11.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -9.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724  -11.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063  -10.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -9.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -8.4210    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -7.7065    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -8.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512   -6.8815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7762   -7.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -6.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437   -5.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -6.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528   -6.9920    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659   -6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659   -7.5441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0679   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -7.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -8.8335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9993   -8.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
  2 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 37  1  0  0  0  0
 30 36  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  2  0  0  0  0
M  CHG  3  24  -1  34  -1  38  -1
M  END
> <DATABASE_ID>
NP0339873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OCC2OC3OP([O-])(=O)OC3C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-3

> <INCHI_KEY>
NPSPRYXPOGPCPM-UHFFFAOYNA-K

> <FORMULA>
C15H19N5O16P3

> <MOLECULAR_WEIGHT>
618.259

> <EXACT_MASS>
618.005611286

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76980876415213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}methyl)-6-hydroxy-2-oxo-tetrahydro-2H-2lambda5-furo[2,3-d][1,3,2]dioxaphosphol-2-olate

> <JCHEM_LOGP>
-5.440914536855613

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.3497134541348539

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.029962286748183

> <JCHEM_PKA_STRONGEST_BASIC>
4.930896616842557

> <JCHEM_POLAR_SURFACE_AREA>
315.31

> <JCHEM_REFRACTIVITY>
114.85209999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]methyl}-6-hydroxy-2-oxo-tetrahydro-2lambda5-furo[2,3-d][1,3,2]dioxaphosphol-2-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.756 -17.053   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.986 -18.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.612 -19.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.468 -20.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.134 -20.054   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.273 -20.680   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.607 -19.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.751 -20.941   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.216 -20.465   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.536 -18.958   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.391 -17.928   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.927 -18.404   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -6.360 -21.495   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -3.125 -22.348   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.593 -22.187   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.454 -18.547   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.629 -22.355   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.118 -20.114   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.296 -17.053   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       5.066 -15.719   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       5.836 -14.385   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       7.376 -14.385   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       7.376 -15.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.376 -12.845   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       8.916 -14.385   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.686 -13.052   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.226 -13.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.131 -11.806   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.655 -10.341   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.595 -12.282   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.060 -11.806   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      15.965 -13.052   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      17.110 -12.021   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.110 -14.082   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0      15.060 -14.298   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.595 -13.822   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.131 -14.298   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.399 -16.489   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0       3.732 -14.949   0.000  0.00  0.00           O+0
CONECT    1    2   19                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9                                                            
CONECT   14    8   15                                                       
CONECT   15   14    6                                                       
CONECT   16    5    2                                                       
CONECT   17    4                                                            
CONECT   18    3                                                            
CONECT   19    1   20                                                       
CONECT   20   19   21   38   39                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   30                                                  
CONECT   37   36   27                                                       
CONECT   38   20                                                            
CONECT   39   20                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
ADP Ribose 1'',2''-cyclic phosphoric acid	Generator

Chemical Formula

C₁₅H₁₉N₅O₁₆P₃

Average Mass

618.2590 Da

Monoisotopic Mass

618.00561 Da

IUPAC Name

5-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}methyl)-6-hydroxy-2-oxo-tetrahydro-2H-2lambda5-furo[2,3-d][1,3,2]dioxaphosphol-2-olate

Traditional Name

5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]methyl}-6-hydroxy-2-oxo-tetrahydro-2lambda5-furo[2,3-d][1,3,2]dioxaphosphol-2-olate

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OCC2OC3OP([O-])(=O)OC3C2O)C(O)C1O

InChI Identifier

InChI=1/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-3

InChI Key

NPSPRYXPOGPCPM-UHFFFAOYNA-K

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
1,3_dioxaphospholane
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Primary amine
Amine
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an ADP-ribose (CPD-9007 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-5.4	ChemAxon
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	4.93	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	315.31 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	114.85 m³·mol⁻¹	ChemAxon
Polarizability	48.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for ADP ribose 1'',2''-cyclic phosphate (NP0339873)

MOL for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

3D MOL for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

3D SDF for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

3D-SDF for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

PDB for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

3D PDB for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

SMILES for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

INCHI for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

Structure for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)

3D Structure for NP0339873 (ADP ribose 1'',2''-cyclic phosphate)