NP-MRD: Showing NP-Card for P1,P4-Bis(5'-xanthosyl) tetraphosphate (NP0087084)

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Record Information

Version

2.0

Created at

2022-05-11 16:39:35 UTC

Updated at

2022-05-11 16:39:35 UTC

NP-MRD ID

NP0087084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

P1,P4-Bis(5'-xanthosyl) tetraphosphate

Description

P1,P4-Bis(5'-xanthosyl) tetraphosphate, also known as XPPPPX, 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. P1,P4-Bis(5'-xanthosyl) tetraphosphate is an extremely strong acidic compound (based on its pKa). A purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. P1,P4-Bis(5'-xanthosyl) tetraphosphate exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219482D          

 55 60  0  0  1  0            999 V2000
   -6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9383   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7635   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 18 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
 30 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
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 48 50  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   12.9937    1.4793    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9289    1.3324   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9925    1.6482   -1.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    1.4948   -2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9171    1.7880   -3.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    1.0350   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4604    0.7916   -2.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    0.3487   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380    0.2937    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -0.1361    1.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9093   -0.9674    1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -0.4639    1.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5056   -0.8589    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -2.2490    1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -2.7833    0.4986 P   0  0  2  0  0  5  0  0  0  0  0  0
    1.7897   -2.1984    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -4.4542    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -2.2367   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.2322   -1.3712 P   0  0  1  0  0  5  0  0  0  0  0  0
    2.0179    0.1745   -1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.2638   -3.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -1.7263   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7091   -2.5888   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -1.0207    1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6647   -1.3367    1.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8850    0.9158   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2034    4.2338   -1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7386    4.1809    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2210    4.7747    1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2812    2.9222    0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7593    2.2532   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3425   -1.3933   -0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6708   -1.6757   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7462   -2.2509    0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7447   -2.3574    1.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5983   -1.3889   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -3.2392   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -2.0560   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -2.8946    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002   -1.1936    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4332    0.0560   -2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    5.8543   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3023    2.3912    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7052   -1.5572   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7367   -2.3053   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890   -3.2162    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6515   -2.3819    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    1.4602    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.3749    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    2.0340    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    0.0914    3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654    0.6363    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
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 39 38  1  0
 51 78  1  0
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 25 64  1  0
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 31 67  1  0
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 34 69  1  1
 46 73  1  6
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 49 76  1  0
 36 70  1  0
 44 72  1  0
 41 71  1  0
 10 58  1  1
 52 79  1  6
 53 80  1  0
  8 57  1  0
 55 81  1  0
  3 56  1  0
M  END


  Mrv0541 02231219482D          

 55 60  0  0  1  0            999 V2000
   -6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9383   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7635   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 18 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
 30 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
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 48 50  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
PNTZPNDMKHCLNV-MHARETSRSA-N

> <FORMULA>
C20H26N8O23P4

> <MOLECULAR_WEIGHT>
870.3553

> <EXACT_MASS>
870.006125226

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
66.69474288838627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-4.105088182333334

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7092644341982846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5886860404050442

> <JCHEM_POLAR_SURFACE_AREA>
446.7699999999999

> <JCHEM_REFRACTIVITY>
164.12959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0     -12.533   1.412   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -11.060   1.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.234  -1.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.439   2.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.060   3.428   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.717   1.095   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -9.981  -0.272   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.759  -2.627   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -12.540   3.903   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.717   4.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.388   1.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.750  -1.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.218  -2.627   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.664  -3.865   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -8.388   3.428   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -9.717   5.730   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.059   1.117   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.293  -0.679   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.312  -3.865   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.153  -1.706   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -4.613  -1.699   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -3.080  -1.699   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.613  -0.166   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.613  -3.231   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -1.540  -1.699   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       0.000  -1.706   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.533  -0.166   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.540  -3.231   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       1.540  -1.699   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       3.073  -1.706   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.540  -0.166   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.533  -3.231   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       4.613  -1.699   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0       6.153  -1.706   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.613  -0.166   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.613  -3.231   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.293  -0.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.750  -1.163   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.981  -0.272   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.218  -2.627   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.234  -1.163   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.759  -2.627   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.312  -3.865   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      12.533   1.412   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      11.664  -3.865   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.060   1.880   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.439   2.650   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.060   3.428   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.717   1.095   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      12.540   3.903   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       9.717   4.198   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.388   1.880   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       8.388   3.428   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0       9.717   5.730   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.059   1.117   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   17   15                                                  
CONECT   12    7   18   13                                                  
CONECT   13    8   19   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12   20                                                       
CONECT   19   13                                                            
CONECT   20   18   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   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33   37                                                       
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   41                                                       
CONECT   40   38   42   43                                                  
CONECT   41   39   44   42                                                  
CONECT   42   40   45   41                                                  
CONECT   43   40                                                            
CONECT   44   41   46   47                                                  
CONECT   45   42                                                            
CONECT   46   44   48   49                                                  
CONECT   47   44   50                                                       
CONECT   48   46   51   50                                                  
CONECT   49   46   52                                                       
CONECT   50   47   48                                                       
CONECT   51   48   53   54                                                  
CONECT   52   49   55   53                                                  
CONECT   53   51   52                                                       
CONECT   54   51                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
XPPPPX	ChEBI
P1,P4-Bis(5'-xanthosyl) tetraphosphoric acid	Generator
p(1),p(4)-Bis(5'-xanthosyl) tetraphosphoric acid	HMDB
P1,P4-Bis(5'-xanthosyl) tetraphosphate	ChEBI

Chemical Formula

C₂₀H₂₆N₈O₂₃P₄

Average Mass

870.3553 Da

Monoisotopic Mass

870.00613 Da

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

InChI Identifier

InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

InChI Key

PNTZPNDMKHCLNV-MHARETSRSA-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
Xanthine
6-oxopurine
Monosaccharide phosphate
Purinone
Imidazopyrimidine
Alkaloid or derivatives
Purine
Monoalkyl phosphate
Pyrimidone
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Urea
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthosine 5'-phosphate (CHEBI:28400 )
purine ribonucleoside 5'-tetraphosphate (CHEBI:28400 )

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	0.46	ALOGPS
logP	-4.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	446.77 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	164.13 m³·mol⁻¹	ChemAxon
Polarizability	66.69 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

HMDB0003834

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023233

KNApSAcK ID

Not Available

Chemspider ID

389293

KEGG Compound ID

C04392

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440322

PDB ID

Not Available

ChEBI ID

28400

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for P1,P4-Bis(5'-xanthosyl) tetraphosphate (NP0087084)

MOL for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D MOL for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D SDF for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D-SDF for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

PDB for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D PDB for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

SMILES for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

INCHI for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

Structure for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D Structure for NP0087084 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)