NP-MRD: Showing NP-Card for Diadenosine pentaphosphate (NP0086722)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 16:29:10 UTC

Updated at

2022-05-11 16:29:11 UTC

NP-MRD ID

NP0086722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diadenosine pentaphosphate

Description

Diadenosine pentaphosphate, also known as AP5A, 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. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. Diadenosine pentaphosphate is a very strong basic compound (based on its pKa). The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. Diadenosine pentaphosphate was first documented in 1996 (PMID: 8922753). Diadenosine pentaphosphate is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system (PMID: 11212966) (PMID: 12738682) (PMID: 11810214).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218592D          

 57 62  0  0  1  0            999 V2000
    3.4206  -18.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206  -19.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351  -19.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495  -19.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495  -18.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351  -17.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342  -19.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191  -18.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342  -18.0548    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.8891  -17.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738  -17.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738  -16.1902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8891  -15.9353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4042  -16.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792  -16.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342  -15.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412  -15.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949  -16.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9070  -15.5152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5257  -16.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077  -15.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264  -16.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709  -14.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896  -15.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083  -16.0808    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271  -16.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716  -15.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4903  -15.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090  -16.3636    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2723  -15.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7278  -16.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8910  -16.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097  -16.6463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6730  -15.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -17.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2917  -16.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092  -14.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594  -15.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9652  -18.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5838  -18.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5060  -19.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2631  -19.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8088  -19.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3891  -18.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4429  -20.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7169  -17.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6301  -19.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8972  -21.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3169  -21.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1221  -21.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1999  -20.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7945  -22.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5446  -21.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6225  -20.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9502  -20.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7166  -22.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351  -20.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  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
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 19 18  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
 42 45  1  6  0  0  0
 44 46  1  1  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 45  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 51  1  0  0  0  0
 52 56  1  0  0  0  0
  3 57  1  0  0  0  0
M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
   12.8213    1.5078    0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090    0.9492    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2300    1.3377    1.9498 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1340    0.8579    2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107   -0.1321    1.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -0.5830    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328   -0.0586    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2605   -0.6634   -1.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2888   -1.6073   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774   -1.5515   -0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -2.2949   -0.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4130   -1.6460    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.7092    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2636   -0.5534    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.3034   -0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    1.7548   -0.1363 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.9360    1.8413    1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515    2.8933   -0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    2.2440   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    1.9498   -0.4335 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.8703    2.1014    1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    3.1162   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.4157   -0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.6277    0.4766 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.2421   -1.1833    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -1.8874   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    0.2418    1.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    1.0803    1.3072 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.9575    2.5464    1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.8433   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.5304    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    1.4373    1.6379 P   0  0  1  0  0  5  0  0  0  0  0  0
   -4.6884    1.7954    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.8855    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.6431    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.4437    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099   -0.7778   -0.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0424   -1.6511   -0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064   -1.0956   -0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4102   -1.5037   -0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6853   -2.1435    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0376   -2.1517    1.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5930   -1.4813    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9407   -1.1779   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9866   -1.5507    0.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2019   -0.4603   -1.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2413   -0.0436   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9407   -0.3493   -1.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6175   -1.0574   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949    0.4126   -0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9000    1.2052   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    0.5735   -0.9164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4819    0.7537   -2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -0.6460   -1.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1450    0.1441   -1.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.1217   -1.3305 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2210   -2.2173   -2.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7529    1.1351    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6240    2.3703   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8328    1.1919    3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -2.2711   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542   -3.3110    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    0.3519    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.5551    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -0.2293    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    3.7325   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.8849   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.7041   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.0339   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    3.0099    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -1.3022    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310   -0.2432    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -1.1411   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217   -1.2016   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410   -2.6337    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4253   -0.8454    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3365   -2.5176    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4648    0.5440   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9966    0.5448    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4408    1.6575   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    1.4196   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0537    1.5346   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -0.3965   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    1.0024   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698   -2.7638   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605   -1.2923   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 43  2  0
 43 42  1  0
 42 41  2  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 32 35  1  6
 32 34  1  0
 32 33  2  0
 32 31  1  0
 28 31  1  1
 28 30  1  0
 28 29  2  0
 28 27  1  0
 24 27  1  1
 24 26  1  0
 24 25  2  0
 24 23  1  0
 20 23  1  1
 20 22  1  0
 20 21  2  0
 20 19  1  0
 16 19  1  6
 16 18  1  0
 16 17  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 56  1  0
 56 57  1  0
 56 54  1  0
 54 55  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 37 52  1  0
 52 53  1  0
 52 50  1  0
 50 51  1  0
 43 44  1  0
 50 39  1  0
 40 49  1  0
 54 13  1  0
  6 10  1  0
  6  7  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
 41 75  1  0
 39 74  1  6
 37 73  1  6
 36 71  1  0
 36 72  1  0
 34 70  1  0
 30 69  1  0
 26 68  1  0
 22 67  1  0
 18 66  1  0
 14 64  1  0
 14 65  1  0
 13 63  1  1
 11 62  1  1
 56 85  1  6
 57 86  1  0
 54 83  1  6
 55 84  1  0
  9 61  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
 52 81  1  1
 53 82  1  0
 50 79  1  1
 51 80  1  0
M  END


  Mrv0541 02231218592D          

 57 62  0  0  1  0            999 V2000
    3.4206  -18.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206  -19.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351  -19.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495  -19.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495  -18.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351  -17.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342  -19.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191  -18.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342  -18.0548    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.8891  -17.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738  -17.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738  -16.1902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8891  -15.9353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4042  -16.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792  -16.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342  -15.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412  -15.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949  -16.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9070  -15.5152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5257  -16.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077  -15.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264  -16.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709  -14.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896  -15.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083  -16.0808    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271  -16.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716  -15.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4903  -15.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090  -16.3636    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2723  -15.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7278  -16.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8910  -16.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097  -16.6463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6730  -15.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -17.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2917  -16.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092  -14.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594  -15.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9652  -18.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5838  -18.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5060  -19.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2631  -19.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8088  -19.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3891  -18.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4429  -20.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7169  -17.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6301  -19.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8972  -21.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3169  -21.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1221  -21.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1999  -20.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7945  -22.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5446  -21.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6225  -20.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9502  -20.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7166  -22.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351  -20.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  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
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 19 18  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
 42 45  1  6  0  0  0
 44 46  1  1  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 45  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 51  1  0  0  0  0
 52 56  1  0  0  0  0
  3 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8?,11-,12-,13-,14-,19?,20-/m1/s1

> <INCHI_KEY>
OIMACDRJUANHTJ-OEOQABFDSA-N

> <FORMULA>
C20H29N10O22P5

> <MOLECULAR_WEIGHT>
916.3669

> <EXACT_MASS>
916.014595222

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63550731340399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-11.21874807780513

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1831844719560047

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.41807027191676926

> <JCHEM_PKA_STRONGEST_BASIC>
5.295214619772764

> <JCHEM_POLAR_SURFACE_AREA>
480.49999999999994

> <JCHEM_REFRACTIVITY>
176.97669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic 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  C   UNK     0       6.385 -34.178   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.385 -35.718   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.719 -36.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.052 -35.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.052 -34.178   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.719 -33.408   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      10.517 -36.194   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.422 -34.948   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.517 -33.702   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.993 -32.238   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.458 -31.762   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.458 -30.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.993 -29.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.088 -30.992   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.548 -30.992   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.517 -28.281   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.704 -29.317   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.110 -29.943   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      16.626 -28.962   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      17.781 -29.980   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      19.241 -29.490   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      20.396 -30.508   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.546 -27.980   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.701 -28.999   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      21.855 -30.017   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      23.011 -31.036   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.160 -28.508   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      23.315 -29.527   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      24.470 -30.545   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      24.775 -29.036   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.625 -31.564   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      25.930 -30.054   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      27.085 -31.073   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      27.390 -29.564   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.240 -32.092   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      28.545 -30.582   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.631 -27.422   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.031 -28.330   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      27.935 -33.601   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.090 -34.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      28.945 -36.153   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      30.358 -36.765   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.376 -35.610   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.593 -34.285   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      30.693 -38.268   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      31.205 -32.871   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      32.910 -35.756   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      29.675 -39.423   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      30.458 -40.749   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      31.961 -40.413   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.106 -38.880   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.216 -41.306   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      34.617 -40.665   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      34.762 -39.132   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      33.507 -38.239   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      33.071 -42.839   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       7.719 -38.028   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   20   18   37   38                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   25                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   22   26   27   28                                             
CONECT   26   25   29                                                       
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29   33                                                       
CONECT   32   29                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33   39                                                       
CONECT   36   33                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   40   46                                                  
CONECT   45   42   48   51                                                  
CONECT   46   44                                                            
CONECT   47   43                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   45   55                                                  
CONECT   52   50   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51                                                       
CONECT   56   52                                                            
CONECT   57    3                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
Diadenosine pentaphosphoric acid	Generator
Bis(5'-adenosyl) pentaphosphate	HMDB
Bis(adenosine)-5'-pentaphosphate	HMDB
P1,P5-Bis(5'-adenosyl) pentaphosphate	HMDB
Ap5a	HMDB
p(1),p(5)-Bis(5'-adenosyl)pentaphosphate	HMDB
p(1),p(5)-Di(adenosine-5'-)pentaphosphate	HMDB
({[({[(2R,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinate	HMDB
Diadenosine pentaphosphate	MeSH

Chemical Formula

C₂₀H₂₉N₁₀O₂₂P₅

Average Mass

916.3669 Da

Monoisotopic Mass

916.01460 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2[C@@H]1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8?,11-,12-,13-,14-,19?,20-/m1/s1

InChI Key

OIMACDRJUANHTJ-OEOQABFDSA-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

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	-0.2	ALOGPS
logP	-11	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.42	ChemAxon
pKa (Strongest Basic)	5.3	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	480.5 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	176.98 m³·mol⁻¹	ChemAxon
Polarizability	70.64 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

HMDB0001192

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022479

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

53477724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hollah P, Hausberg M, Kosch M, Barenbrock M, Letzel M, Schlatter E, Rahn KH: A novel assay for determination of diadenosine polyphosphates in human platelets: studies in normotensive subjects and in patients with essential hypertension. J Hypertens. 2001 Feb;19(2):237-45. doi: 10.1097/00004872-200102000-00010. [PubMed:11212966 ]
Jankowski J, Jankowski V, Laufer U, van der Giet M, Henning L, Tepel M, Zidek W, Schluter H: Identification and quantification of diadenosine polyphosphate concentrations in human plasma. Arterioscler Thromb Vasc Biol. 2003 Jul 1;23(7):1231-8. doi: 10.1161/01.ATV.0000075913.00428.FD. Epub 2003 May 8. [PubMed:12738682 ]
Pintor J, Carracedo G, Alonso MC, Bautista A, Peral A: Presence of diadenosine polyphosphates in human tears. Pflugers Arch. 2002 Jan;443(3):432-6. doi: 10.1007/s004240100696. Epub 2001 Aug 23. [PubMed:11810214 ]
Pintor J, King BF, Miras-Portugal MT, Burnstock G: Selectivity and activity of adenine dinucleotides at recombinant P2X2 and P2Y1 purinoceptors. Br J Pharmacol. 1996 Nov;119(5):1006-12. doi: 10.1111/j.1476-5381.1996.tb15771.x. [PubMed:8922753 ]

Showing NP-Card for Diadenosine pentaphosphate (NP0086722)

MOL for NP0086722 (Diadenosine pentaphosphate)

3D MOL for NP0086722 (Diadenosine pentaphosphate)

3D SDF for NP0086722 (Diadenosine pentaphosphate)

3D-SDF for NP0086722 (Diadenosine pentaphosphate)

PDB for NP0086722 (Diadenosine pentaphosphate)

3D PDB for NP0086722 (Diadenosine pentaphosphate)

SMILES for NP0086722 (Diadenosine pentaphosphate)

INCHI for NP0086722 (Diadenosine pentaphosphate)

Structure for NP0086722 (Diadenosine pentaphosphate)

3D Structure for NP0086722 (Diadenosine pentaphosphate)