NP-MRD: Showing NP-Card for Diadenosine diphosphate (NP0086752)

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Record Information

Version

2.0

Created at

2022-05-11 16:30:00 UTC

Updated at

2022-05-11 16:30:00 UTC

NP-MRD ID

NP0086752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diadenosine diphosphate

Description

Diadenosine diphosphate, also known as appa, belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage. They form a recently identified class of compounds derived from ATP and consist of two adenosine molecules bridged by up to six phosphate groups. Possible roles as neurotransmitters, extracellular signalling molecules or 'alarmones' secreted by cells in response to physiologically stressful stimuli have been postulated. Diadenosine diphosphate is a very strong basic compound (based on its pKa). They produce cardiac electrophysiological effects by altering ventricular refractoriness at submicromolar concentrations and reduce heart rate. Clinical evidence suggests a role for diadenosine polyphosphates in hypertensive patients and those with the Chediak-Higashi syndrome. These compounds are stored in high concentrations in platelet dense granules and are released when platelets become activated. Studies using isolated mesenteric arteries indicate an important role of phosphate chain length in determining whether diadenosine polyphosphates produce vasodilatation or vasoconstriction, but in the coronary circulation, diadenosine polyphosphates generally produce vasodilatation via mechanisms thought to involve release of NO or prostacyclin (PGI2).

Structure

MOL 3D MOL SDF PDB SMILES InChI

188326
  Mrv0541 02231219032D          

 45 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END

188326
  Mrv0541 02231219032D          

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    3.9804    3.2453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7632    2.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7655    3.4989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    4.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    4.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    5.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
 26  5  1  6  0  0  0
 27  6  1  6  0  0  0
 30  7  1  1  0  0  0
 31  8  1  1  0  0  0
  9 35  1  0  0  0  0
 10 34  1  0  0  0  0
 28 16  1  6  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 33 17  1  6  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 38  2  0  0  0  0
 18 40  1  0  0  0  0
 19 39  2  0  0  0  0
 19 41  1  0  0  0  0
 20 36  2  0  0  0  0
 20 44  1  0  0  0  0
 21 37  2  0  0  0  0
 21 45  1  0  0  0  0
 22 42  1  0  0  0  0
 22 44  2  0  0  0  0
 23 43  1  0  0  0  0
 23 45  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 34  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  6  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1

> <INCHI_KEY>
FHISWBUCBBVWGG-SNESVTBZSA-N

> <FORMULA>
C20H26N10O13P2

> <MOLECULAR_WEIGHT>
676.4272

> <EXACT_MASS>
676.115603992

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
58.405333162841444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-7.973658595103026

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.4410304442656177

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8354688086358477

> <JCHEM_PKA_STRONGEST_BASIC>
5.2934279088988125

> <JCHEM_POLAR_SURFACE_AREA>
340.9099999999999

> <JCHEM_REFRACTIVITY>
144.358

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 188326                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0       8.246  -2.642   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0       8.805  -0.034   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       9.148  -7.269   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.799   5.284   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.214  -3.785   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.240  -6.492   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.180   3.615   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.186   6.965   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.332   1.431   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.804  -5.454   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.279  -1.499   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.104  -1.610   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.389  -3.675   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.271   0.439   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.340  -0.507   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       7.205  -9.206   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       9.374   7.995   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       7.205 -11.684   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      10.838   9.995   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.414  -8.905   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       6.944   9.401   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.080 -11.215   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.232  12.053   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.414 -13.525   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       9.673  13.129   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.687  -5.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.780  -6.495   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.683  -7.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.151  -5.729   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.427   4.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.430   6.058   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.891   4.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.896   6.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.399  -4.826   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.365   2.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.747  -9.675   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.475   9.234   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.103 -10.445   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.831   8.464   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.747 -11.215   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.385  10.477   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414 -11.985   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.763  11.886   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.080  -9.675   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.323  10.810   0.000  0.00  0.00           C+0
CONECT    1    5   11   12   13                                             
CONECT    2    9   11   14   15                                             
CONECT    3   28   29                                                       
CONECT    4   32   33                                                       
CONECT    5    1   26                                                       
CONECT    6   27                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9    2   35                                                       
CONECT   10   34                                                            
CONECT   11    1    2                                                       
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    2                                                            
CONECT   16   28   36   38                                                  
CONECT   17   33   37   39                                                  
CONECT   18   38   40                                                       
CONECT   19   39   41                                                       
CONECT   20   36   44                                                       
CONECT   21   37   45                                                       
CONECT   22   42   44                                                       
CONECT   23   43   45                                                       
CONECT   24   42                                                            
CONECT   25   43                                                            
CONECT   26    5   27   29                                                  
CONECT   27    6   26   28                                                  
CONECT   28    3   16   27                                                  
CONECT   29    3   26   34                                                  
CONECT   30    7   31   32                                                  
CONECT   31    8   30   33                                                  
CONECT   32    4   30   35                                                  
CONECT   33    4   17   31                                                  
CONECT   34   10   29                                                       
CONECT   35    9   32                                                       
CONECT   36   16   20   40                                                  
CONECT   37   17   21   41                                                  
CONECT   38   16   18                                                       
CONECT   39   17   19                                                       
CONECT   40   18   36   42                                                  
CONECT   41   19   37   43                                                  
CONECT   42   22   24   40                                                  
CONECT   43   23   25   41                                                  
CONECT   44   20   22                                                       
CONECT   45   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
Diadenosine diphosphoric acid	Generator
Diadenosine pyrophosphate	HMDB
Diadenosine-5',5'-pyrophosphate	HMDB
p(1),p(2)-Di(adenosine 5'-)diphosphate	HMDB
p(1),p(2)-Diadenosine-5'-pyrophosphate	HMDB
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinate	HMDB
AppA	HMDB
p(1),p(2)- Di(adenosine 5'-)diphosphate	HMDB

Chemical Formula

C₂₀H₂₆N₁₀O₁₃P₂

Average Mass

676.4272 Da

Monoisotopic Mass

676.11560 Da

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1

InChI Key

FHISWBUCBBVWGG-SNESVTBZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(3'->5')-dinucleotides and analogues

Sub Class

(3'->5')-dinucleotides

Direct Parent

(3'->5')-dinucleotides

Alternative Parents

Substituents

(3'->5')-dinucleotide
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic oxide
Primary alcohol
Primary amine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-1.8	ALOGPS
logP	-8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	5.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	340.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	58.41 Å³	ChemAxon
Number of Rings	6	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

HMDB0001312

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022547

KNApSAcK ID

Not Available

Chemspider ID

163689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Diadenosine diphosphate (NP0086752)

MOL for NP0086752 (Diadenosine diphosphate)

3D MOL for NP0086752 (Diadenosine diphosphate)

3D SDF for NP0086752 (Diadenosine diphosphate)

3D-SDF for NP0086752 (Diadenosine diphosphate)

PDB for NP0086752 (Diadenosine diphosphate)

3D PDB for NP0086752 (Diadenosine diphosphate)

SMILES for NP0086752 (Diadenosine diphosphate)

INCHI for NP0086752 (Diadenosine diphosphate)

Structure for NP0086752 (Diadenosine diphosphate)

3D Structure for NP0086752 (Diadenosine diphosphate)