NP-MRD: Showing NP-Card for bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid (NP0287866)

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Record Information

Version

2.0

Created at

2022-09-09 17:20:04 UTC

Updated at

2022-09-09 17:20:04 UTC

NP-MRD ID

NP0287866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Bis(Adenosine)-5'-Pentaphosphate, also known as bis(5'-adenosyl) pentaphosphate, 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. Bis(Adenosine)-5'-Pentaphosphate is a very strong basic compound (based on its pKa). A diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05041400052D          

 65 70  0  0  1  0            999 V2000
   -4.0555   -9.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9761  -11.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776  -12.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -9.8113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5471  -12.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -9.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9925  -10.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2616  -13.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5471  -11.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076  -10.8913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2616  -13.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9761  -12.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616  -11.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625  -13.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625  -11.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -8.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175  -10.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -8.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -7.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -6.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -6.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -6.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -4.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -8.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229  -10.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -5.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -8.0210    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229   -9.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -8.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3670   -9.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224  -11.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  2  0  0  0  0
 23 15  1  0  0  0  0
 24  4  2  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  2  0  0  0  0
 26  4  1  0  0  0  0
 26 18  2  0  0  0  0
 27  5  2  0  0  0  0
 27  9  1  0  0  0  0
 28  6  2  0  0  0  0
 28 10  1  0  0  0  0
 29  5  1  0  0  0  0
 29 17  1  0  0  0  0
 19 29  1  1  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 20 30  1  1  0  0  0
 11 31  1  6  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 14 34  1  6  0  0  0
 45  1  1  0  0  0  0
 46  2  1  0  0  0  0
 47  7  1  0  0  0  0
 47 19  1  0  0  0  0
 48  8  1  0  0  0  0
 48 20  1  0  0  0  0
 53 35  1  0  0  0  0
 53 36  2  0  0  0  0
 53 45  1  0  0  0  0
 53 49  1  0  0  0  0
 54 37  1  0  0  0  0
 54 38  2  0  0  0  0
 54 46  1  0  0  0  0
 54 50  1  0  0  0  0
 55 39  1  0  0  0  0
 55 40  2  0  0  0  0
 55 49  1  0  0  0  0
 55 51  1  0  0  0  0
 56 41  1  0  0  0  0
 56 42  2  0  0  0  0
 56 50  1  0  0  0  0
 56 52  1  0  0  0  0
 57 43  1  0  0  0  0
 57 44  2  0  0  0  0
 57 51  1  0  0  0  0
 57 52  1  0  0  0  0
  7 58  1  6  0  0  0
  8 59  1  6  0  0  0
 11 60  1  1  0  0  0
 12 61  1  1  0  0  0
 13 62  1  1  0  0  0
 14 63  1  1  0  0  0
 19 64  1  6  0  0  0
 20 65  1  6  0  0  0
M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
  -13.0421   -2.7081    1.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9434   -2.3851    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3875   -3.2731   -0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3324   -2.9285   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7919   -1.6945   -1.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3203   -0.7930   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3985   -1.1169    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7281   -0.0446    1.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8581    0.9304    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0064    0.4707   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9591    1.2517   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0181    0.4883   -1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685    1.2416   -1.5137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6473    0.3511   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -0.3550   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -1.3514   -0.1791 P   0  0  1  0  0  5  0  0  0  0  0  0
   -4.7204   -2.7803   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -1.0228   -1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -1.0749    1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -0.0930    1.1450 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.6817    0.2829    2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    1.3616    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.8864    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    0.1060   -0.6160 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.0767   -0.5336   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.6691   -0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    0.2092   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.6041   -1.7348 P   0  0  2  0  0  5  0  0  0  0  0  0
    1.4627    1.1806   -2.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7744   -2.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.7930   -1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.9226    0.1822 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.7493    2.1712    0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    3.1564    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    0.4288    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.0778   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -1.2789    0.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3159   -1.7223   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629   -1.8264    0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6196   -1.5435    0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.4988   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296   -1.9406   -0.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567   -0.6255   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3206    0.4112   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5453    0.1314   -1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234    1.6464   -0.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    1.8845   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9400    0.8651    0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2587   -0.3845   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499   -0.9185    1.8752 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6335   -1.3454    3.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -1.0843    1.9248 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1660   -2.2012    2.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8670    2.2428   -0.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0801    3.5051   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193    1.8739    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7392    2.9861    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1870   -2.2029    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7149   -3.4504    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9203   -3.6843   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8959    1.9241    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560    2.0876   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    1.7404   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -0.3455   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    0.9501   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -0.0820   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    2.1298    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    2.2903   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -1.6084   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    3.3505    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    0.8340    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.0665   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -1.9738    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377   -2.8721    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084   -3.5706   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7116    0.4747   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734   -0.4373   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    2.9253    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141    0.1525    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -0.5602    3.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745   -0.1556    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284   -2.4125    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589    2.2070    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100    4.2057   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811    1.0977    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347    2.9940    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  0
 36 35  1  0
 32 35  1  1
 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  6
 20 22  1  0
 20 21  2  0
 20 19  1  0
 16 19  1  1
 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 10  1  0
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  9  8  2  0
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  7  2  2  0
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 56 85  1  1
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 39 74  1  1
 41 75  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
 50 79  1  6
 51 80  1  0
 52 81  1  1
 53 82  1  0
M  END


  Mrv0541 05041400052D          

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 24  4  2  0  0  0  0
 24 16  1  0  0  0  0
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 25 17  2  0  0  0  0
 26  4  1  0  0  0  0
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 29 17  1  0  0  0  0
 19 29  1  1  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 20 30  1  1  0  0  0
 11 31  1  6  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
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 45  1  1  0  0  0  0
 46  2  1  0  0  0  0
 47  7  1  0  0  0  0
 47 19  1  0  0  0  0
 48  8  1  0  0  0  0
 48 20  1  0  0  0  0
 53 35  1  0  0  0  0
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 53 45  1  0  0  0  0
 53 49  1  0  0  0  0
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 55 39  1  0  0  0  0
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 56 41  1  0  0  0  0
 56 42  2  0  0  0  0
 56 50  1  0  0  0  0
 56 52  1  0  0  0  0
 57 43  1  0  0  0  0
 57 44  2  0  0  0  0
 57 51  1  0  0  0  0
 57 52  1  0  0  0  0
  7 58  1  6  0  0  0
  8 59  1  6  0  0  0
 11 60  1  1  0  0  0
 12 61  1  1  0  0  0
 13 62  1  1  0  0  0
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 19 64  1  6  0  0  0
 20 65  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0287866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <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-XPWFQUROSA-N

> <FORMULA>
C20H29N10O22P5

> <MOLECULAR_WEIGHT>
916.3669

> <EXACT_MASS>
916.014595222

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
72.1166237454558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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]phosphinic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-10.989128214965998

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2134823960572603

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.407615526548581

> <JCHEM_PKA_STRONGEST_BASIC>
5.295214619772768

> <JCHEM_POLAR_SURFACE_AREA>
480.50000000000017

> <JCHEM_REFRACTIVITY>
176.9767

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2R,3S,4R,5R)-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                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   54  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   55  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    7   45                                                       
CONECT    2    8   46                                                       
CONECT    3   23   25                                                       
CONECT    4   24   26                                                       
CONECT    5   27   29                                                       
CONECT    6   28   30                                                       
CONECT    7    1   11   47   58                                             
CONECT    8    2   12   48   59                                             
CONECT    9   15   17   27                                                  
CONECT   10   16   18   28                                                  
CONECT   11    7   13   31   60                                             
CONECT   12    8   14   32   61                                             
CONECT   13   11   19   33   62                                             
CONECT   14   12   20   34   63                                             
CONECT   15    9   21   23                                                  
CONECT   16   10   22   24                                                  
CONECT   17    9   25   29                                                  
CONECT   18   10   26   30                                                  
CONECT   19   13   29   47   64                                             
CONECT   20   14   30   48   65                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    3   15                                                       
CONECT   24    4   16                                                       
CONECT   25    3   17                                                       
CONECT   26    4   18                                                       
CONECT   27    5    9                                                       
CONECT   28    6   10                                                       
CONECT   29    5   17   19                                                  
CONECT   30    6   18   20                                                  
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   53                                                            
CONECT   36   53                                                            
CONECT   37   54                                                            
CONECT   38   54                                                            
CONECT   39   55                                                            
CONECT   40   55                                                            
CONECT   41   56                                                            
CONECT   42   56                                                            
CONECT   43   57                                                            
CONECT   44   57                                                            
CONECT   45    1   53                                                       
CONECT   46    2   54                                                       
CONECT   47    7   19                                                       
CONECT   48    8   20                                                       
CONECT   49   53   55                                                       
CONECT   50   54   56                                                       
CONECT   51   55   57                                                       
CONECT   52   56   57                                                       
CONECT   53   35   36   45   49                                             
CONECT   54   37   38   46   50                                             
CONECT   55   39   40   49   51                                             
CONECT   56   41   42   50   52                                             
CONECT   57   43   44   51   52                                             
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Value	Source
Bis(5'-adenosyl) pentaphosphate	ChEBI
p(1),p(5)-Di(adenosine-5'-)pentaphosphate	ChEBI
P1,P5-Bis(5'-adenosyl) pentaphosphate	ChEBI
P1,P5-Bis(5'-adenosyl)pentaphosphate	Kegg
Bis(5'-adenosyl) pentaphosphoric acid	Generator
p(1),p(5)-Di(adenosine-5'-)pentaphosphoric acid	Generator
P1,P5-Bis(5'-adenosyl) pentaphosphoric acid	Generator
P1,P5-Bis(5'-adenosyl)pentaphosphoric acid	Generator
Bis(adenosine)-5'-pentaphosphoric acid	Generator
P(1),P(5)-Bis(5'-adenosyl) pentaphosphoric acid	Generator
Ap5a	MeSH
P(1),P(5)-Bis(5'-adenosyl)pentaphosphate	MeSH
Diadenosine pentaphosphate	MeSH

Chemical Formula

C₂₀H₂₉N₁₀O₂₂P₅

Average Mass

916.3669 Da

Monoisotopic Mass

916.01460 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]phosphinic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2R,3S,4R,5R)-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

[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

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-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diadenosyl pentaphosphate (CHEBI:28898 )

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)	0.41	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	72.12 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

Not Available

DrugBank ID

DB01717

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04058

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440210

PDB ID

Not Available

ChEBI ID

28898

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid (NP0287866)

MOL for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

3D MOL for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

3D SDF for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

3D-SDF for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

PDB for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

3D PDB for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

SMILES for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

INCHI for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

Structure for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)

3D Structure for NP0287866 (bis[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid)