NP-MRD: Showing NP-Card for Guanosine triphosphate adenosine (NP0086795)

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Record Information

Version

2.0

Created at

2022-05-11 16:31:14 UTC

Updated at

2022-05-11 16:31:14 UTC

NP-MRD ID

NP0086795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guanosine triphosphate adenosine

Description

Guanosine triphosphate adenosine belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. In the periphery, adenine dinucleotides can be potent agonists, with diverse functions, causing contraction or relaxation of smooth muscle. Guanosine triphosphate adenosine is a strong basic compound (based on its pKa). Many visceral organs respond to the application of adenine dinucleotides and, although they act on receptors in the periphery that can be mainly defined as either P1 or P2, evidence is now accumulating for discrete dinucleotide receptors. Dinucleoside polyphosphates are an interesting group of signalling molecules that control numerous physiological functions. Guanosine triphosphate adenosine is a dinucleoside polyphosphate. Some of them have been isolated from cerebral nerve terminals and, acting via nucleoside (P1), nucleotide (P2), or dinucleotide receptors, can affect central nervous system function. Many P2X receptor proteins and P2Y receptors have been cloned and adenine dinucleotides have a variable pharmacological profile at these receptors and may be useful tools for characterising subtypes of P2X and P2Y receptors. Diadenosine compounds, with a backbone of anything from two to seven phosphates, are known to occur naturally.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219092D          

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 29 39  1  0  0  0  0
M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231219092D          

 50 55  0  0  1  0            999 V2000
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   29.3911  -10.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7411  -10.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9786   -9.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1536   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5661  -12.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2335  -12.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7411   -9.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2161  -10.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3440  -13.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6407  -11.3400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4692  -10.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4477  -11.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8337  -11.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6846  -10.2781    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8999  -10.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4296  -11.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3875   -5.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6423   -6.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4270   -7.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1575   -7.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4270   -7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6423   -8.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3875   -8.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9394   -9.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944   -8.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   -4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -4.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -6.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -4.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8724   -5.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3875   -4.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944   -6.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  5  1  6  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20  1  1  0  0  0  0
 15  1  1  0  0  0  0
 21 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24  3  1  6  0  0  0
 25 10  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  0  0  0  0
 40 36  1  6  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 47 32  1  0  0  0  0
 42 32  1  0  0  0  0
 48 47  2  0  0  0  0
 41 42  2  0  0  0  0
 41 48  1  0  0  0  0
 49 43  1  0  0  0  0
 50 34  1  6  0  0  0
 29 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10?,11?,12?,13?,18-,19-/m1/s1

> <INCHI_KEY>
PMJUJCUPNRCBNP-KNKPYYCGSA-N

> <FORMULA>
C20H27N10O17P3

> <MOLECULAR_WEIGHT>
772.4065

> <EXACT_MASS>
772.076849024

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
64.57943034171029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-8.190848572478908

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4058788273835914

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8108714031740512

> <JCHEM_PKA_STRONGEST_BASIC>
4.998527349332895

> <JCHEM_POLAR_SURFACE_AREA>
403.12

> <JCHEM_REFRACTIVITY>
156.65639999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      52.078 -22.596   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      50.613 -23.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.137 -24.536   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      49.367 -22.166   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      48.597 -24.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.121 -23.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.656 -22.596   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      45.512 -23.626   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      47.692 -25.782   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      42.583 -22.674   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      43.572 -24.615   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      44.523 -21.686   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      44.047 -23.150   0.000  0.00  0.00           P+0
HETATM   14  C   UNK     0      54.093 -21.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.553 -21.131   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.863 -19.797   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      51.783 -19.797   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      54.093 -18.464   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      52.553 -18.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.323 -23.501   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      54.569 -22.596   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      51.783 -17.130   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      56.403 -19.797   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      51.042 -25.782   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      42.263 -21.168   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      41.942 -19.661   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      43.769 -20.848   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.756 -21.488   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      40.478 -19.186   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      39.013 -18.710   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      40.002 -20.650   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      39.923 -11.156   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      40.399 -12.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.864 -13.096   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      39.494 -13.866   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      41.864 -14.636   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.399 -15.112   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.923 -16.577   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      40.954 -17.721   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      43.110 -15.541   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      38.459  -9.140   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.459 -10.680   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.125  -8.370   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      37.125 -11.450   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      35.791  -9.140   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      35.791 -10.680   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.828  -9.910   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      39.923  -8.664   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      37.125  -6.830   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      43.110 -12.191   0.000  0.00  0.00           O+0
CONECT    1    2   20   15                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    5   24                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   13                                                       
CONECT    9    5                                                            
CONECT   10   13   25                                                       
CONECT   11   13                                                            
CONECT   12   13                                                            
CONECT   13   10   11    8   12                                             
CONECT   14   16   15   21                                                  
CONECT   15   17    1   14                                                  
CONECT   16   14   18   23                                                  
CONECT   17   15   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   18   22                                                  
CONECT   20    1   21                                                       
CONECT   21   20   14                                                       
CONECT   22   19                                                            
CONECT   23   16                                                            
CONECT   24    3                                                            
CONECT   25   10   26   27   28                                             
CONECT   26   25   29                                                       
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   26   30   31   39                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   33   47   42                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   36   50                                                  
CONECT   35   33   37                                                       
CONECT   36   34   37   40                                                  
CONECT   37   35   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   29                                                       
CONECT   40   36                                                            
CONECT   41   43   42   48                                                  
CONECT   42   44   32   41                                                  
CONECT   43   41   45   49                                                  
CONECT   44   42   46                                                       
CONECT   45   43   46                                                       
CONECT   46   44   45                                                       
CONECT   47   32   48                                                       
CONECT   48   47   41                                                       
CONECT   49   43                                                            
CONECT   50   34                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
Guanosine triphosphoric acid adenosine	Generator
Guanosine 5'-triphosphate-5'-adenosine	HMDB
Guanosine triphosphate, 5'>5'-ester with adenosine (7ci)	HMDB
P1-Adenosine-5' P3-guanosine-5' triphosphate	HMDB
[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][({[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinate	HMDB

Chemical Formula

C₂₀H₂₇N₁₀O₁₇P₃

Average Mass

772.4065 Da

Monoisotopic Mass

772.07685 Da

IUPAC Name

{[(2R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1

InChI Identifier

InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10?,11?,12?,13?,18-,19-/m1/s1

InChI Key

PMJUJCUPNRCBNP-KNKPYYCGSA-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 (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine ribonucleoside triphosphate
Purine nucleotide sugar
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
Aminopyrimidine
Pyrimidine
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
N-substituted imidazole
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen 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	-1.2	ALOGPS
logP	-8.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	403.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	156.66 m³·mol⁻¹	ChemAxon
Polarizability	64.58 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

HMDB0001459

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022637

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

53477730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Guanosine triphosphate adenosine (NP0086795)

MOL for NP0086795 (Guanosine triphosphate adenosine)

3D MOL for NP0086795 (Guanosine triphosphate adenosine)

3D SDF for NP0086795 (Guanosine triphosphate adenosine)

3D-SDF for NP0086795 (Guanosine triphosphate adenosine)

PDB for NP0086795 (Guanosine triphosphate adenosine)

3D PDB for NP0086795 (Guanosine triphosphate adenosine)

SMILES for NP0086795 (Guanosine triphosphate adenosine)

INCHI for NP0086795 (Guanosine triphosphate adenosine)

Structure for NP0086795 (Guanosine triphosphate adenosine)

3D Structure for NP0086795 (Guanosine triphosphate adenosine)