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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-11 16:24:40 UTC

Update Date

2021-09-14 15:39:00 UTC

HMDB ID

HMDB0006796

Secondary Accession Numbers

HMDB06796

Metabolite Identification

Common Name

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

Description

P1,P4-Bis(5'-uridyl) tetraphosphate, also known as diquafosol or uppppu, 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'-uridyl) tetraphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. P1,P4-Bis(5'-uridyl) tetraphosphate exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231220512D          

 49 52  0  0  1  0            999 V2000
   -5.9746    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7586    0.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3785   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9327    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9036   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2154   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1206    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.1794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    0.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -0.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.1947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.1999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3289    0.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9746    0.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7286   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4168   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677    0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    1.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  1  0  0  0
 39 42  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 38 39  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0006796
     RDKit          3D
P1,P4-Bis(5'-uridyl) tetraphosphate
 75 78  0  0  0  0  0  0  0  0999 V2000
   11.7140    0.8505   -2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.4272   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6651    1.3323   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    0.8271   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -0.5168   -1.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.9516   -0.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3193    0.2024   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -0.2227    0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050    0.7945    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.4913    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.1690    1.8102 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1844    0.5047    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.0322    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.4050    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.9351    0.9565 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1238    3.7339    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    3.9655    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.6739   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.0858    0.2436 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9765    2.2122    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.6112    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1114   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8979   -0.9319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4546   -2.3070   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -1.1536    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.2123   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.2466   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.8165   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3004   -0.7455    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.1042    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3350    0.1918    0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.3389    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    2.5871    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    2.5765    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2074    3.6910    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2506    1.4080    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6550    0.2041    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288   -0.8661    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600   -1.7788   -0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2077   -3.0104   -0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.7922   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7749   -1.3109   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.1781    1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4730   -1.9816    2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.0216    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984   -2.7947    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779   -1.3609   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -2.6134   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -0.8827   -2.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    2.3805   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    1.5313   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -1.2118   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8765    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    1.4981    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.3562    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.6967    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    3.6388   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.0744    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.6114    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.0868   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.6945   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.7989   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -1.7021    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    1.2838    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570    3.4669    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    1.4163    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720   -1.8195   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.7359   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    0.1269   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -0.9112   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -0.7514    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -1.4320    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -2.6175    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.5471   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.5357   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  2  0
 47 49  1  0
 49  2  1  0
 45  6  1  0
 41 28  1  0
 37 31  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
 13 56  1  0
 17 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 30 63  1  1
 32 64  1  0
 33 65  1  0
 36 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  6
 42 70  1  0
 43 71  1  1
 44 72  1  0
 45 73  1  6
 46 74  1  0
 49 75  1  0
M  END


  Mrv0541 02231220512D          

 49 52  0  0  1  0            999 V2000
   -5.9746    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7586    0.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3785   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9327    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9036   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2154   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1677    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1206    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.1794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    0.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198   -0.1896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.1947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.1999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3289    0.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9746    0.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7286   -0.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4168   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    0.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677    0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    1.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  1  0  0  0
 39 42  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 38 39  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006796

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
NMLMACJWHPHKGR-NCOIDOBVSA-N

> <FORMULA>
C18H26N4O23P4

> <MOLECULAR_WEIGHT>
790.3071

> <EXACT_MASS>
789.993829206

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
59.695283278723174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-5.322907960333334

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7092649548586332

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5886861457272996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.787286590557284

> <JCHEM_POLAR_SURFACE_AREA>
393.55

> <JCHEM_REFRACTIVITY>
144.84380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diquafosol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006796
     RDKit          3D
P1,P4-Bis(5'-uridyl) tetraphosphate
 75 78  0  0  0  0  0  0  0  0999 V2000
   11.7140    0.8505   -2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.4272   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6651    1.3323   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    0.8271   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -0.5168   -1.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.9516   -0.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3193    0.2024   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -0.2227    0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050    0.7945    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.4913    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.1690    1.8102 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1844    0.5047    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.0322    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.4050    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.9351    0.9565 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1238    3.7339    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    3.9655    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.6739   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.0858    0.2436 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9765    2.2122    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.6112    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1114   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8979   -0.9319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4546   -2.3070   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -1.1536    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.2123   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.2466   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.8165   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3004   -0.7455    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.1042    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3350    0.1918    0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.3389    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    2.5871    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    2.5765    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2074    3.6910    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2506    1.4080    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6550    0.2041    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288   -0.8661    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600   -1.7788   -0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2077   -3.0104   -0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.7922   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7749   -1.3109   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.1781    1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4730   -1.9816    2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.0216    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984   -2.7947    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779   -1.3609   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -2.6134   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -0.8827   -2.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    2.3805   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    1.5313   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -1.2118   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8765    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    1.4981    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.3562    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.6967    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    3.6388   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.0744    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.6114    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.0868   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.6945   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.7989   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -1.7021    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    1.2838    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570    3.4669    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    1.4163    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720   -1.8195   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.7359   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    0.1269   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -0.9112   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -0.7514    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -1.4320    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -2.6175    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.5471   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.5357   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  2  0
 47 49  1  0
 49  2  1  0
 45  6  1  0
 41 28  1  0
 37 31  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
 13 56  1  0
 17 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 30 63  1  1
 32 64  1  0
 33 65  1  0
 36 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  6
 42 70  1  0
 43 71  1  1
 44 72  1  0
 45 73  1  6
 46 74  1  0
 49 75  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.153   0.306   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.616   0.784   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -9.947   1.186   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.693  -1.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.773  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.941   2.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.694   0.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.153  -1.205   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.602  -2.439   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0     -15.246   0.249   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0     -13.467  -1.741   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -14.395   2.784   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.231   0.746   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.245  -2.439   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -15.562   1.760   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.141  -0.325   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -17.025   2.228   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.601  -0.335   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -3.070  -0.344   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.610  -1.875   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.610   1.195   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -1.530  -0.354   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       0.000  -0.363   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.540  -1.884   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.540   1.186   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       1.540  -0.363   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       3.070  -0.373   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.530  -1.894   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.530   1.176   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       4.610  -0.373   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0       6.141  -0.373   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.601  -1.903   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.601   1.167   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.231   0.698   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.694   0.230   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.947   1.148   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.153  -1.244   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.153   0.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.693  -1.244   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.245  -2.477   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      12.625   0.746   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      11.602  -2.477   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.783  -0.277   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.941   2.257   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      15.246   0.211   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      13.477  -1.779   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.395   2.745   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.562   1.722   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.025   2.191   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    8                                                  
CONECT    8    4   14    7                                                  
CONECT    9    4                                                            
CONECT   10    5   15                                                       
CONECT   11    5                                                            
CONECT   12    6   15                                                       
CONECT   13    7   16                                                       
CONECT   14    8                                                            
CONECT   15   10   17   12                                                  
CONECT   16   13   18                                                       
CONECT   17   15                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   22                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22   26                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26   30                                                       
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   27   31   32   33                                             
CONECT   31   30   34                                                       
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   38                                                       
CONECT   37   35   39   40                                                  
CONECT   38   36   41   39                                                  
CONECT   39   37   42   38                                                  
CONECT   40   37                                                            
CONECT   41   38   43   44                                                  
CONECT   42   39                                                            
CONECT   43   41   45   46                                                  
CONECT   44   41   47                                                       
CONECT   45   43   48                                                       
CONECT   46   43                                                            
CONECT   47   44   48                                                       
CONECT   48   45   49   47                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0006796
HETATM    1  O1  UNL     1      11.714   0.850  -2.439  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.588   0.427  -2.081  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.665   1.332  -1.649  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.434   0.827  -1.274  1.00  0.00           C  
HETATM    5  N1  UNL     1       8.140  -0.517  -1.324  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.813  -0.952  -0.873  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.319   0.202  -0.222  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.883  -0.223   0.977  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.405   0.794   1.964  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.435   1.491   1.165  1.00  0.00           O  
HETATM   11  P1  UNL     1       2.935   1.169   1.810  1.00  0.00           P  
HETATM   12  O4  UNL     1       2.184   0.505   0.572  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.054  -0.032   2.990  1.00  0.00           O  
HETATM   14  O6  UNL     1       1.986   2.405   2.289  1.00  0.00           O  
HETATM   15  P2  UNL     1       1.027   2.935   0.957  1.00  0.00           P  
HETATM   16  O7  UNL     1      -0.124   3.734   1.458  1.00  0.00           O  
HETATM   17  O8  UNL     1       2.082   3.966   0.077  1.00  0.00           O  
HETATM   18  O9  UNL     1       0.602   1.674  -0.034  1.00  0.00           O  
HETATM   19  P3  UNL     1      -0.982   1.086   0.244  1.00  0.00           P  
HETATM   20  O10 UNL     1      -1.977   2.212   0.035  1.00  0.00           O  
HETATM   21  O11 UNL     1      -1.114   0.611   1.851  1.00  0.00           O  
HETATM   22  O12 UNL     1      -1.239  -0.111  -0.873  1.00  0.00           O  
HETATM   23  P4  UNL     1      -2.621  -0.898  -0.932  1.00  0.00           P  
HETATM   24  O13 UNL     1      -2.455  -2.307  -1.531  1.00  0.00           O  
HETATM   25  O14 UNL     1      -3.301  -1.154   0.619  1.00  0.00           O  
HETATM   26  O15 UNL     1      -3.896  -0.212  -1.924  1.00  0.00           O  
HETATM   27  C7  UNL     1      -4.783   0.247  -0.881  1.00  0.00           C  
HETATM   28  C8  UNL     1      -5.799  -0.817  -0.688  1.00  0.00           C  
HETATM   29  O16 UNL     1      -6.300  -0.746   0.603  1.00  0.00           O  
HETATM   30  C9  UNL     1      -7.624  -1.104   0.604  1.00  0.00           C  
HETATM   31  N2  UNL     1      -8.335   0.192   0.553  1.00  0.00           N  
HETATM   32  C10 UNL     1      -7.645   1.339   0.682  1.00  0.00           C  
HETATM   33  C11 UNL     1      -8.243   2.587   0.604  1.00  0.00           C  
HETATM   34  C12 UNL     1      -9.606   2.577   0.381  1.00  0.00           C  
HETATM   35  O17 UNL     1     -10.207   3.691   0.301  1.00  0.00           O  
HETATM   36  N3  UNL     1     -10.251   1.408   0.261  1.00  0.00           N  
HETATM   37  C13 UNL     1      -9.655   0.204   0.343  1.00  0.00           C  
HETATM   38  O18 UNL     1     -10.329  -0.866   0.222  1.00  0.00           O  
HETATM   39  C14 UNL     1      -7.860  -1.779  -0.752  1.00  0.00           C  
HETATM   40  O19 UNL     1      -7.208  -3.010  -0.722  1.00  0.00           O  
HETATM   41  C15 UNL     1      -6.997  -0.792  -1.599  1.00  0.00           C  
HETATM   42  O20 UNL     1      -6.775  -1.311  -2.848  1.00  0.00           O  
HETATM   43  C16 UNL     1       6.915  -1.178   1.456  1.00  0.00           C  
HETATM   44  O21 UNL     1       6.473  -1.982   2.501  1.00  0.00           O  
HETATM   45  C17 UNL     1       6.980  -2.022   0.147  1.00  0.00           C  
HETATM   46  O22 UNL     1       5.798  -2.795   0.202  1.00  0.00           O  
HETATM   47  C18 UNL     1       9.078  -1.361  -1.753  1.00  0.00           C  
HETATM   48  O23 UNL     1       8.839  -2.613  -1.807  1.00  0.00           O  
HETATM   49  N4  UNL     1      10.279  -0.883  -2.123  1.00  0.00           N  
HETATM   50  H1  UNL     1       9.900   2.380  -1.574  1.00  0.00           H  
HETATM   51  H2  UNL     1       7.688   1.531  -0.958  1.00  0.00           H  
HETATM   52  H3  UNL     1       6.244  -1.212  -1.768  1.00  0.00           H  
HETATM   53  H4  UNL     1       4.951  -0.876   0.762  1.00  0.00           H  
HETATM   54  H5  UNL     1       6.222   1.498   2.223  1.00  0.00           H  
HETATM   55  H6  UNL     1       4.965   0.356   2.836  1.00  0.00           H  
HETATM   56  H7  UNL     1       2.336  -0.697   2.779  1.00  0.00           H  
HETATM   57  H8  UNL     1       2.147   3.639  -0.862  1.00  0.00           H  
HETATM   58  H9  UNL     1      -0.387   0.074   2.196  1.00  0.00           H  
HETATM   59  H10 UNL     1      -2.919  -0.611   1.300  1.00  0.00           H  
HETATM   60  H11 UNL     1      -5.333   1.087  -1.439  1.00  0.00           H  
HETATM   61  H12 UNL     1      -4.261   0.694  -0.094  1.00  0.00           H  
HETATM   62  H13 UNL     1      -5.297  -1.799  -0.887  1.00  0.00           H  
HETATM   63  H14 UNL     1      -7.842  -1.702   1.466  1.00  0.00           H  
HETATM   64  H15 UNL     1      -6.557   1.284   0.875  1.00  0.00           H  
HETATM   65  H16 UNL     1      -7.657   3.467   0.703  1.00  0.00           H  
HETATM   66  H17 UNL     1     -11.287   1.416   0.078  1.00  0.00           H  
HETATM   67  H18 UNL     1      -8.872  -1.819  -1.089  1.00  0.00           H  
HETATM   68  H19 UNL     1      -7.782  -3.736  -1.097  1.00  0.00           H  
HETATM   69  H20 UNL     1      -7.575   0.127  -1.589  1.00  0.00           H  
HETATM   70  H21 UNL     1      -7.445  -0.911  -3.469  1.00  0.00           H  
HETATM   71  H22 UNL     1       7.907  -0.751   1.581  1.00  0.00           H  
HETATM   72  H23 UNL     1       6.510  -1.432   3.306  1.00  0.00           H  
HETATM   73  H24 UNL     1       7.876  -2.617   0.140  1.00  0.00           H  
HETATM   74  H25 UNL     1       5.156  -2.547  -0.498  1.00  0.00           H  
HETATM   75  H26 UNL     1      11.006  -1.536  -2.461  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   49
CONECT    3    4    4   50
CONECT    4    5   51
CONECT    5    6   47
CONECT    6    7   45   52
CONECT    7    8
CONECT    8    9   43   53
CONECT    9   10   54   55
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   56
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   57
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   58
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   59
CONECT   26   27
CONECT   27   28   60   61
CONECT   28   29   41   62
CONECT   29   30
CONECT   30   31   39   63
CONECT   31   32   37
CONECT   32   33   33   64
CONECT   33   34   65
CONECT   34   35   35   36
CONECT   36   37   66
CONECT   37   38   38
CONECT   39   40   41   67
CONECT   40   68
CONECT   41   42   69
CONECT   42   70
CONECT   43   44   45   71
CONECT   44   72
CONECT   45   46   73
CONECT   46   74
CONECT   47   48   48   49
CONECT   49   75
END

HMDB0006796
     RDKit          3D
P1,P4-Bis(5'-uridyl) tetraphosphate
 75 78  0  0  0  0  0  0  0  0999 V2000
   11.7140    0.8505   -2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.4272   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6651    1.3323   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    0.8271   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1404   -0.5168   -1.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -0.9516   -0.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3193    0.2024   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -0.2227    0.9768 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050    0.7945    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.4913    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.1690    1.8102 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1844    0.5047    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.0322    2.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.4050    2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    2.9351    0.9565 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1238    3.7339    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    3.9655    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.6739   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.0858    0.2436 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9765    2.2122    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.6112    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1114   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8979   -0.9319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4546   -2.3070   -1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -1.1536    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -0.2123   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    0.2466   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988   -0.8165   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3004   -0.7455    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.1042    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3350    0.1918    0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.3389    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426    2.5871    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    2.5765    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2074    3.6910    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2506    1.4080    0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6550    0.2041    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288   -0.8661    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600   -1.7788   -0.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2077   -3.0104   -0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.7922   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7749   -1.3109   -2.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -1.1781    1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4730   -1.9816    2.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -2.0216    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7984   -2.7947    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779   -1.3609   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -2.6134   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -0.8827   -2.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8997    2.3805   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880    1.5313   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -1.2118   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8765    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    1.4981    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.3562    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.6967    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    3.6388   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.0744    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.6114    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.0868   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.6945   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.7989   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424   -1.7021    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    1.2838    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570    3.4669    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    1.4163    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8720   -1.8195   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.7359   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5753    0.1269   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -0.9112   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -0.7514    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -1.4320    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -2.6175    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.5471   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060   -1.5357   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  8 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  5 47  1  0
 47 48  2  0
 47 49  1  0
 49  2  1  0
 45  6  1  0
 41 28  1  0
 37 31  1  0
  3 50  1  0
  4 51  1  0
  6 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
 13 56  1  0
 17 57  1  0
 21 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  1
 30 63  1  1
 32 64  1  0
 33 65  1  0
 36 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  6
 42 70  1  0
 43 71  1  1
 44 72  1  0
 45 73  1  6
 46 74  1  0
 49 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diquafosol	ChEBI
P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate	ChEBI
UppppU	Kegg
P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphoric acid	Generator
P1,P4-Bis(5'-uridyl) tetraphosphoric acid	Generator
INS 365	HMDB
INS-365	HMDB
p(1),p(4)-Bis(uridin-5'-yl) tetraphosphoric acid	HMDB

Chemical Formula

C₁₈H₂₆N₄O₂₃P₄

Average Molecular Weight

790.3071

Monoisotopic Molecular Weight

789.993829206

IUPAC Name

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

Traditional Name

diquafosol

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

InChI Key

NMLMACJWHPHKGR-NCOIDOBVSA-N

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
Pyrimidine ribonucleoside polyphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Lactam
Urea
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

uridine 5'-phosphate (CHEBI:27791 )
pyrimidine ribonucleoside 5'-tetraphosphate (CHEBI:27791 )

Ontology

Not Available

Exogenous (HMDB: HMDB0006796)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0006796)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.9 g/L	ALOGPS
logP	0.36	ALOGPS
logP	-5.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	393.55 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	144.84 m³·mol⁻¹	ChemAxon
Polarizability	59.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.697	30932474
DeepCCS	[M-H]-	196.803	30932474
DeepCCS	[M-2H]-	230.038	30932474
DeepCCS	[M+Na]+	204.476	30932474
AllCCS	[M+H]+	233.3	32859911
AllCCS	[M+H-H2O]+	233.1	32859911
AllCCS	[M+NH4]+	233.4	32859911
AllCCS	[M+Na]+	233.4	32859911
AllCCS	[M-H]-	238.4	32859911
AllCCS	[M+Na-2H]-	241.2	32859911
AllCCS	[M+HCOO]-	244.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.39 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1862 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	571.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	460.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	42.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	378.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	928.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	628.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	176.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	796.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	891.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	386.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	777.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
P1,P4-Bis(5'-uridyl) tetraphosphate	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O	6115.7	Standard polar	33892256
P1,P4-Bis(5'-uridyl) tetraphosphate	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O	3695.8	Standard non polar	33892256
P1,P4-Bis(5'-uridyl) tetraphosphate	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O	6328.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-2305694200-945d0816923773e0eab7	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 10V, Positive-QTOF	splash10-03di-0900000100-6b4cd5d46e30254bdbd4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 20V, Positive-QTOF	splash10-03di-2900000000-4ef207daf511a07e7b58	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 40V, Positive-QTOF	splash10-03di-3900000000-43866880b00421ce3a76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 10V, Negative-QTOF	splash10-01pc-3400010900-5ca71201173b85722510	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 20V, Negative-QTOF	splash10-01ox-9501140200-65eefe45868b08c82c9f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 40V, Negative-QTOF	splash10-03xu-6629210100-e748c6acda0c2008fd4a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 10V, Positive-QTOF	splash10-03di-0200009300-211fcec2c46145c8d3cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 20V, Positive-QTOF	splash10-03di-0300019400-de5c9ddc51e7fd34a17a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 40V, Positive-QTOF	splash10-03di-0900300000-a17b44f6aa0bebe785ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 10V, Negative-QTOF	splash10-000i-0000001900-40b1c930546295748a15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 20V, Negative-QTOF	splash10-03dl-1403987700-dbeb7a52ada3758ec1ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-uridyl) tetraphosphate 40V, Negative-QTOF	splash10-0w9c-1212910300-c9a61b7208e988734b05	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024083

KNApSAcK ID

Not Available

Chemspider ID

130647

KEGG Compound ID

C06198

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148197

PDB ID

Not Available

ChEBI ID

27791

Food Biomarker Ontology

Not Available

VMH ID

UP4G

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]

General function:: Involved in hydrolase activity
Specific function:: Asymmetrically hydrolyzes Ap4A to yield AMP and ATP. Plays a major role in maintaining homeostasis.
Gene Name:: NUDT2
Uniprot ID:: P50583
Molecular weight:: 16829.09

Reactions

P1,P4-Bis(5'-uridyl) tetraphosphate + Water → Uridine triphosphate + Uridine 5'-monophosphate	details

Showing metabocard for P1,P4-Bis(5'-uridyl) tetraphosphate (HMDB0006796)

MOL for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

3D MOL for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

3D SDF for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

3D-SDF for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

PDB for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

3D PDB for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

SMILES for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

INCHI for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

Structure for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

3D Structure for HMDB0006796 (P1,P4-Bis(5'-uridyl) tetraphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions