NP-MRD: Showing NP-Card for Diadenosine hexaphosphate (NP0086745)

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Record Information

Version

2.0

Created at

2022-05-11 16:29:49 UTC

Updated at

2022-05-11 16:29:49 UTC

NP-MRD ID

NP0086745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diadenosine hexaphosphate

Description

Diadenosine hexaphosphate, also known as ap(6)a or appppppa, 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. A diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P(1) and P(6) positions. Diadenosine hexaphosphate is a very strong basic compound (based on its pKa). Diadenosine hexaphosphate was first documented in 1999 (PMID: 10094777). Diadenosine hexaphosphate exists in all living organisms, ranging from bacteria to humans (PMID: 10446159) (PMID: 10523376) (PMID: 10585413).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219022D          

 61 66  0  0  1  0            999 V2000
   13.1237   -4.8261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2305   -4.0915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   -4.6791    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8092   -4.2385    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664   -4.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3878   -4.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0325   -6.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1202   -3.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -5.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8068   -5.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -4.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0220   -5.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553   -5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9836   -4.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6682   -4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4774   -3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0987   -5.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5673   -3.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399   -4.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8937   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2981   -5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1408   -4.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144   -3.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9079   -4.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2081   -5.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3254   -3.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -4.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2439   -5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3397   -3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4826   -3.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0509   -5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -7.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5396   -4.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -8.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -3.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -7.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -8.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -9.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2910   -4.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637   -5.8669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3954   -5.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2497   -5.2004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5752   -5.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2474   -6.5353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7323   -4.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0340   -5.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4050   -4.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7023   -4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727   -7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8737   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  1 19  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  2  0  0  0  0
  7 46  1  0  0  0  0
  7 48  1  0  0  0  0
  8 47  1  0  0  0  0
  8 49  1  0  0  0  0
 42  9  1  6  0  0  0
 43 10  1  6  0  0  0
 44 11  1  6  0  0  0
 45 12  1  6  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 46 32  1  1  0  0  0
 32 52  1  0  0  0  0
 32 54  1  0  0  0  0
 47 33  1  1  0  0  0
 33 53  1  0  0  0  0
 33 55  1  0  0  0  0
 34 54  2  0  0  0  0
 34 56  1  0  0  0  0
 35 55  2  0  0  0  0
 35 57  1  0  0  0  0
 36 52  2  0  0  0  0
 36 60  1  0  0  0  0
 37 53  2  0  0  0  0
 37 61  1  0  0  0  0
 38 58  1  0  0  0  0
 38 60  2  0  0  0  0
 39 59  1  0  0  0  0
 39 61  2  0  0  0  0
 40 58  1  0  0  0  0
 41 59  1  0  0  0  0
 42 44  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  1  1  0  0  0
 49 51  1  1  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
M  END

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
  -14.7387   -0.7782    0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4212   -0.9229    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1151   -1.6830    1.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8636   -1.8573    2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8178   -1.2832    1.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0802   -0.5193    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3595   -0.3304   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2587    0.4722   -1.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9580    0.7939   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2213    0.1432   -0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8389    0.2757   -0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0034   -0.8627   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896   -0.0859   -0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6247   -0.7953   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    0.3357   -1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.0736   -2.9463 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.1326    1.1550   -3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7951   -1.3150   -3.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -0.5074   -3.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    0.4198   -2.9429 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.9036    0.5112   -4.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.9652   -2.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5862    0.6414   -0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.4245   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6473   -0.1980    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348    0.0623    0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.7713    0.4430    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2466    2.7708    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  0
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 41 42  1  0
 42 43  1  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 13 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 10  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  6  7  1  0
 60 11  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  9 65  1  0
 11 66  1  6
 13 67  1  6
 14 68  1  0
 14 69  1  0
 18 70  1  0
 22 71  1  0
 26 72  1  0
 30 73  1  0
 34 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  6
 43 79  1  6
 54 84  1  6
 55 85  1  0
 56 86  1  1
 57 87  1  0
 45 80  1  0
 49 81  1  0
 49 82  1  0
 51 83  1  0
 58 88  1  1
 59 89  1  0
 60 90  1  1
 61 91  1  0
  4 64  1  0
M  END


  Mrv0541 02231219022D          

 61 66  0  0  1  0            999 V2000
   13.1237   -4.8261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2305   -4.0915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   -4.6791    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8092   -4.2385    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664   -4.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3878   -4.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0325   -6.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1202   -3.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -5.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8068   -5.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -4.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0220   -5.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553   -5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9836   -4.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6682   -4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4774   -3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0987   -5.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5673   -3.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399   -4.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8937   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2981   -5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1408   -4.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144   -3.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9079   -4.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2081   -5.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3254   -3.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -4.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2439   -5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3397   -3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4826   -3.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0509   -5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -7.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5396   -4.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -8.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -3.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -7.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -8.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -9.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2910   -4.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637   -5.8669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3954   -5.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2497   -5.2004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5752   -5.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2474   -6.5353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7323   -4.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0340   -5.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4050   -4.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7023   -4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727   -7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8737   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  1 19  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  2  0  0  0  0
  7 46  1  0  0  0  0
  7 48  1  0  0  0  0
  8 47  1  0  0  0  0
  8 49  1  0  0  0  0
 42  9  1  6  0  0  0
 43 10  1  6  0  0  0
 44 11  1  6  0  0  0
 45 12  1  6  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 46 32  1  1  0  0  0
 32 52  1  0  0  0  0
 32 54  1  0  0  0  0
 47 33  1  1  0  0  0
 33 53  1  0  0  0  0
 33 55  1  0  0  0  0
 34 54  2  0  0  0  0
 34 56  1  0  0  0  0
 35 55  2  0  0  0  0
 35 57  1  0  0  0  0
 36 52  2  0  0  0  0
 36 60  1  0  0  0  0
 37 53  2  0  0  0  0
 37 61  1  0  0  0  0
 38 58  1  0  0  0  0
 38 60  2  0  0  0  0
 39 59  1  0  0  0  0
 39 61  2  0  0  0  0
 40 58  1  0  0  0  0
 41 59  1  0  0  0  0
 42 44  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  1  1  0  0  0
 49 51  1  1  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086745

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)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)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
PZCFFCOJNXGTIM-XPWFQUROSA-N

> <FORMULA>
C20H30N10O25P6

> <MOLECULAR_WEIGHT>
996.3468

> <EXACT_MASS>
995.980925632

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
76.38087353331849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-10.495347506528075

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.9178248176900676

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.28020487415280737

> <JCHEM_PKA_STRONGEST_BASIC>
5.295693699833936

> <JCHEM_POLAR_SURFACE_AREA>
527.0299999999999

> <JCHEM_REFRACTIVITY>
187.84959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AppppppA

> <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  P   UNK     0      24.498  -9.009   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      37.764  -7.638   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      27.151  -8.734   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      35.110  -7.912   0.000  0.00  0.00           P+0
HETATM    5  P   UNK     0      29.804  -8.460   0.000  0.00  0.00           P+0
HETATM    6  P   UNK     0      32.457  -8.186   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      20.594 -11.726   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      43.158  -7.224   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.686 -10.949   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.439 -10.998   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.660  -8.242   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      41.108 -10.642   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.250  -9.912   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.169  -8.266   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.514  -7.849   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.358  -7.009   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.451 -10.256   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.392  -6.232   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.594  -7.761   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.135  -9.043   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.557  -9.363   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      33.863  -8.815   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      26.907  -7.252   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      35.295  -9.236   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      26.522 -10.140   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.207  -6.664   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      31.051  -7.557   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      30.322  -9.708   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      32.367  -6.780   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.901  -7.212   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      31.828  -9.592   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      18.650 -13.663   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      45.807  -7.939   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      18.650 -16.142   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      47.954  -6.700   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      15.859 -13.362   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      46.942 -10.507   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      14.526 -15.672   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      49.609 -10.507   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      15.859 -17.982   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      50.943  -8.196   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      18.226 -10.952   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.671  -9.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.133  -9.707   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.140  -9.499   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.129 -12.199   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.300  -8.257   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.597 -10.186   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.823  -7.992   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.844  -9.283   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.417  -7.363   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.193 -14.132   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.942  -8.967   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.549 -14.902   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      46.431  -6.541   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.193 -15.672   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      48.276  -8.196   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.859 -16.442   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.609  -8.967   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.526 -14.132   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      48.276 -11.277   0.000  0.00  0.00           C+0
CONECT    1   13   15   17   19                                             
CONECT    2   14   16   18   20                                             
CONECT    3   15   21   23   25                                             
CONECT    4   16   22   24   26                                             
CONECT    5   21   27   28   30                                             
CONECT    6   22   27   29   31                                             
CONECT    7   46   48                                                       
CONECT    8   47   49                                                       
CONECT    9   42                                                            
CONECT   10   43                                                            
CONECT   11   44                                                            
CONECT   12   45                                                            
CONECT   13    1   50                                                       
CONECT   14    2   51                                                       
CONECT   15    1    3                                                       
CONECT   16    2    4                                                       
CONECT   17    1                                                            
CONECT   18    2                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3    5                                                       
CONECT   22    4    6                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5    6                                                       
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32   46   52   54                                                  
CONECT   33   47   53   55                                                  
CONECT   34   54   56                                                       
CONECT   35   55   57                                                       
CONECT   36   52   60                                                       
CONECT   37   53   61                                                       
CONECT   38   58   60                                                       
CONECT   39   59   61                                                       
CONECT   40   58                                                            
CONECT   41   59                                                            
CONECT   42    9   44   46                                                  
CONECT   43   10   45   47                                                  
CONECT   44   11   42   48                                                  
CONECT   45   12   43   49                                                  
CONECT   46    7   32   42                                                  
CONECT   47    8   33   43                                                  
CONECT   48    7   44   50                                                  
CONECT   49    8   45   51                                                  
CONECT   50   13   48                                                       
CONECT   51   14   49                                                       
CONECT   52   32   36   56                                                  
CONECT   53   33   37   57                                                  
CONECT   54   32   34                                                       
CONECT   55   33   35                                                       
CONECT   56   34   52   58                                                  
CONECT   57   35   53   59                                                  
CONECT   58   38   40   56                                                  
CONECT   59   39   41   57                                                  
CONECT   60   36   38                                                       
CONECT   61   37   39                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Value	Source
Adenosine 5'-hexaphosphate 5'-ester with adenosine	ChEBI
Adenosine-(5')-hexaphospho-(5')-adenosine	ChEBI
Ap(6)a	ChEBI
AP6a	ChEBI
AppppppA	ChEBI
Diadenosine 5',5''''-P1,P6-hexaphosphate	ChEBI
P1,P6-Di(adenosine-5')hexaphosphate	ChEBI
Adenosine 5'-hexaphosphoric acid 5'-ester with adenosine	Generator
Diadenosine 5',5''''-P1,P6-hexaphosphoric acid	Generator
P1,P6-Di(adenosine-5')hexaphosphoric acid	Generator
Diadenosine hexaphosphoric acid	Generator
Adenosine 5'-(heptahydrogen hexaphosphate) p->5'-ester with adenosine	HMDB
Adenosine 5'-(heptahydrogen hexaphosphate)5'-5'-ester with adenosine	HMDB
P1,P6-Bis(5'-adenosyl)hexaphosphoric acid	HMDB
p(1),p(6)-Bis(5'-adenosyl)hexaphosphoric acid	HMDB
Diadenosine hexaphosphate	ChEBI

Chemical Formula

C₂₀H₃₀N₁₀O₂₅P₆

Average Mass

996.3468 Da

Monoisotopic Mass

995.98093 Da

IUPAC Name

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

Traditional Name

AppppppA

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)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)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diadenosyl hexaphosphate (CHEBI:63689 )

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	0.26	ALOGPS
logP	-10	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.28	ChemAxon
pKa (Strongest Basic)	5.3	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	527.03 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	187.85 m³·mol⁻¹	ChemAxon
Polarizability	76.38 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

HMDB0001282

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022533

KNApSAcK ID

Not Available

Chemspider ID

110267

KEGG Compound ID

C20190

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123694

PDB ID

B6P

ChEBI ID

63689

Good Scents ID

Not Available

References

General References

Jankowski J, Potthoff W, van der Giet M, Tepel M, Zidek W, Schluter H: High-performance liquid chromatographic assay of the diadenosine polyphosphates in human platelets. Anal Biochem. 1999 Apr 10;269(1):72-8. doi: 10.1006/abio.1999.3097. [PubMed:10094777 ]
Jankowski J, Tepel M, van der Giet M, Tente IM, Henning L, Junker R, Zidek W, Schluter H: Identification and characterization of P(1), P(7)-Di(adenosine-5')-heptaphosphate from human platelets. J Biol Chem. 1999 Aug 20;274(34):23926-31. doi: 10.1074/jbc.274.34.23926. [PubMed:10446159 ]
Luo J, Jankowski J, Tepel M, von Der Giet M, Zidek W, Schluter H: Identification of diadenosine hexaphosphate in human erythrocytes. Hypertension. 1999 Oct;34(4 Pt 2):872-5. doi: 10.1161/01.hyp.34.4.872. [PubMed:10523376 ]
Yang X, Safrany ST, Shears SB: Site-directed mutagenesis of diphosphoinositol polyphosphate phosphohydrolase, a dual specificity NUDT enzyme that attacks diadenosine polyphosphates and diphosphoinositol polyphosphates. J Biol Chem. 1999 Dec 10;274(50):35434-40. doi: 10.1074/jbc.274.50.35434. [PubMed:10585413 ]

Showing NP-Card for Diadenosine hexaphosphate (NP0086745)

MOL for NP0086745 (Diadenosine hexaphosphate)

3D MOL for NP0086745 (Diadenosine hexaphosphate)

3D SDF for NP0086745 (Diadenosine hexaphosphate)

3D-SDF for NP0086745 (Diadenosine hexaphosphate)

PDB for NP0086745 (Diadenosine hexaphosphate)

3D PDB for NP0086745 (Diadenosine hexaphosphate)

SMILES for NP0086745 (Diadenosine hexaphosphate)

INCHI for NP0086745 (Diadenosine hexaphosphate)

Structure for NP0086745 (Diadenosine hexaphosphate)

3D Structure for NP0086745 (Diadenosine hexaphosphate)