NP-MRD: Showing NP-Card for Molybdopterin guanine dinucleotide (NP0062867)

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Record Information

Version

2.0

Created at

2022-04-28 07:24:44 UTC

Updated at

2022-04-28 07:24:44 UTC

NP-MRD ID

NP0062867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Molybdopterin guanine dinucleotide

Description

{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2S,3Z)-2-hydroxy-4-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)-3,4-disulfanylbut-3-en-1-yl]oxy})phosphoryl]oxy})phosphinic acid belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Molybdopterin guanine dinucleotide is found in Escherichia coli. Based on a literature review very few articles have been published on {[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2S,3Z)-2-hydroxy-4-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)-3,4-disulfanylbut-3-en-1-yl]oxy})phosphoryl]oxy})phosphinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209242D          

 47 51  0  0  1  0            999 V2000
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.7145    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0717   -2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8168   -2.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8564   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5238   -2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8564   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5238   -0.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5238    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3084    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7934   -0.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3084   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4800    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2646    1.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8669    1.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0822    1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9107    0.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4691    2.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717   -0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 10 27  1  0  0  0  0
  6 28  1  6  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 41 45  1  0  0  0  0
 31 46  1  0  0  0  0
 30 47  1  6  0  0  0
M  END

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
   11.4994   -1.2068   -2.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4296   -1.2116   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495   -1.0691   -1.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623   -1.0776   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731   -0.9408   -1.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676   -0.9447   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -1.0974    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793   -1.0987    1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936   -2.6032    2.9114 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -0.1768    2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -0.4330    3.4694 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    1.0957    1.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3624    1.3750    0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.1215    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.3624   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4476   -0.9653 P   0  0  2  0  0  5  0  0  0  0  0  0
    1.5525    1.6607   -2.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    4.0823   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.9539   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.2471   -1.2590 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.1176    2.2245   -2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -0.1919   -1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    0.9712   -0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.2187    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.4584    0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9012   -0.5524   -0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462    0.7102   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8417    0.6697   -0.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262    1.4992   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7348    1.1902   -1.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0062    0.1337   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1601   -0.5784   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2459   -0.2846   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0680   -1.5976    0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8858   -1.9008    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8278   -2.9810    1.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7661   -1.2065    0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986   -0.1744   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    1.4482    0.9004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7906    2.7506    0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    0.5912    1.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0730    0.0264    2.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697   -1.2430    1.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689   -1.2398    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -1.3812    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0815   -1.5220    1.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296   -1.3627   -0.2781 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4547   -0.8500   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3257   -1.5703   -3.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   -0.8228   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -0.8396   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -3.6407    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.6701    4.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.9174    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    1.9298   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.0469    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    0.2695   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    4.1458   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.6851   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -0.1745    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.0638   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.4305    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    1.2008   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574    2.3030   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447   -2.9200    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4619   -3.8183    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491   -1.4173    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606    1.5374    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    2.8874    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    1.1587    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -0.6423    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
 35 34  2  0
 34 32  1  0
 32 33  2  0
 32 31  1  0
 31 38  2  0
 38 37  1  0
 38 28  1  0
 28 29  1  0
 29 30  2  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 20 23  1  1
 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 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2 47  2  0
 47 45  1  0
 45 46  2  0
 45 44  1  0
 44 43  2  0
 25 41  1  0
 41 42  1  0
 41 39  1  0
 39 40  1  0
 37 35  1  0
 39 27  1  0
 30 31  1  0
 43  7  1  0
 44  4  1  0
 36 65  1  0
 36 66  1  0
 37 67  1  0
 29 64  1  0
 27 63  1  6
 25 62  1  1
 24 60  1  0
 24 61  1  0
 22 59  1  0
 18 58  1  0
 14 56  1  0
 14 57  1  0
 12 54  1  1
 13 55  1  0
 11 53  1  0
  9 52  1  0
  6 51  1  0
  5 50  1  0
  1 48  1  0
  1 49  1  0
 41 70  1  1
 42 71  1  0
 39 68  1  1
 40 69  1  0
M  END


  Mrv1652304282209242D          

 47 51  0  0  1  0            999 V2000
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.7145    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0717   -2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8168   -2.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8564   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5238   -2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8564   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5238   -0.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5238    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3084    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7934   -0.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3084   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4800    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2646    1.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8669    1.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0822    1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9107    0.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4691    2.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717   -0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 10 27  1  0  0  0  0
  6 28  1  6  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 41 45  1  0  0  0  0
 31 46  1  0  0  0  0
 30 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H](O)C(\S)=C(\S)C2=CNC3=NC(N)=NC(=O)C3=N2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H3,21,23,26,28,34)/b13-12-/t6-,7-,10-,11+,18+/m0/s1

> <INCHI_KEY>
BQRWHFIYTDHAGA-AMICOHBQSA-N

> <FORMULA>
C20H24N10O13P2S2

> <MOLECULAR_WEIGHT>
738.54

> <EXACT_MASS>
738.044097217

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
63.8642186659622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3Z)-4-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)-2-hydroxy-3,4-disulfanylbut-3-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-4.244243545666666

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2695472563719514

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8563665663316895

> <JCHEM_PKA_STRONGEST_BASIC>
-2.693470561542405

> <JCHEM_POLAR_SURFACE_AREA>
349.71000000000004

> <JCHEM_REFRACTIVITY>
161.904

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3Z)-4-(2-amino-4-oxo-8H-pteridin-6-yl)-2-hydroxy-3,4-disulfanylbut-3-en-1-yl]oxy(hydroxy)phosphoryl}oxy([(2S,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      -8.002   0.000   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -7.232   1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -8.772  -1.334   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0     -10.312  -1.334   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0     -10.312   0.206   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -11.852  -1.334   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.067  -3.913   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -14.591  -5.378   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -16.532  -3.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -17.778  -4.343   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -16.532  -1.897   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -17.778  -0.992   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -17.778   0.548   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.242   1.024   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -20.148  -0.222   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -19.242  -1.468   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -19.563   2.530   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -21.027   3.006   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0     -18.418   3.561   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -16.954   3.085   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -16.633   1.578   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0     -15.809   4.115   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0     -15.067  -1.421   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.312  -2.874   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      -2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   46  S   UNK     0      -5.335  -3.080   0.000  0.00  0.00           S+0
HETATM   47  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   28                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   27                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   17                                                       
CONECT   26   24                                                            
CONECT   27   15   10                                                       
CONECT   28    6                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31   47                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43                                                            
CONECT   45   41                                                            
CONECT   46   31                                                            
CONECT   47   30                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2S,3Z)-2-hydroxy-4-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)-3,4-disulfanylbut-3-en-1-yl]oxy})phosphoryl]oxy})phosphinate	Generator
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2S,3Z)-2-hydroxy-4-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)-3,4-disulphanylbut-3-en-1-yl]oxy})phosphoryl]oxy})phosphinate	Generator
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}({[hydroxy({[(2S,3Z)-2-hydroxy-4-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)-3,4-disulphanylbut-3-en-1-yl]oxy})phosphoryl]oxy})phosphinic acid	Generator

Chemical Formula

C₂₀H₂₄N₁₀O₁₃P₂S₂

Average Mass

738.5400 Da

Monoisotopic Mass

738.04410 Da

IUPAC Name

[({[(2S,3Z)-4-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)-2-hydroxy-3,4-disulfanylbut-3-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Traditional Name

{[(2S,3Z)-4-(2-amino-4-oxo-8H-pteridin-6-yl)-2-hydroxy-3,4-disulfanylbut-3-en-1-yl]oxy(hydroxy)phosphoryl}oxy([(2S,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H](O)C(\S)=C(\S)C2=CNC3=NC(N)=NC(=O)C3=N2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H3,21,23,26,28,34)/b13-12-/t6-,7-,10-,11+,18+/m0/s1

InChI Key

BQRWHFIYTDHAGA-AMICOHBQSA-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
Escherichia coli	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
Pterin
N-glycosyl compound
Glycosyl compound
Pteridine
Organic pyrophosphate
Monosaccharide phosphate
Purine
Imidazopyrimidine
Hydroxypyrimidine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Pyrazine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Thioenol
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
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	-0.01	ALOGPS
logP	-4.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	349.71 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.9 m³·mol⁻¹	ChemAxon
Polarizability	63.86 Å³	ChemAxon
Number of Rings	5	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

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

163103567

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Molybdopterin guanine dinucleotide (NP0062867)

MOL for NP0062867 (Molybdopterin guanine dinucleotide)

3D MOL for NP0062867 (Molybdopterin guanine dinucleotide)

3D SDF for NP0062867 (Molybdopterin guanine dinucleotide)

3D-SDF for NP0062867 (Molybdopterin guanine dinucleotide)

PDB for NP0062867 (Molybdopterin guanine dinucleotide)

3D PDB for NP0062867 (Molybdopterin guanine dinucleotide)

SMILES for NP0062867 (Molybdopterin guanine dinucleotide)

INCHI for NP0062867 (Molybdopterin guanine dinucleotide)

Structure for NP0062867 (Molybdopterin guanine dinucleotide)

3D Structure for NP0062867 (Molybdopterin guanine dinucleotide)