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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:58:16 UTC

HMDB ID

HMDB0001501

Secondary Accession Numbers

HMDB01501

Metabolite Identification

Common Name

Guanosine diphosphate adenosine

Description

Guanosine diphosphate adenosine is a dinucleoside polyphosphate. Dinucleoside polyphosphates are an interesting group of signalling molecules that control numerous physiological functions. Diadenosine compounds, with a backbone of anything from two to seven phosphates, are known to occur naturally. Some of them have been isolated from cerebral nerve terminals and, acting via nucleoside (P1), nucleotide (P2), or dinucleotide receptors, can affect central nervous system function. Many of them have been isolated from human blood platelet secretory granules and are potentially involved in haemostatic mechanisms and peripheral control of vascular tone. Many visceral organs respond to the application of adenine dinucleotides and, although they act on receptors in the periphery that can be mainly defined as either P1 or P2, evidence is now accumulating for discrete dinucleotide receptors. In the periphery, adenine dinucleotides can be potent agonists, with diverse functions, causing contraction or relaxation of smooth muscle. Many P2X receptor proteins and P2Y receptors have been cloned and adenine dinucleotides have a variable pharmacological profile at these receptors and may be useful tools for characterising subtypes of P2X and P2Y receptors. Many extracellular roles of diadenosine polyphosphates are emerging as yet increasingly important, natural ligands for a plethora of structurally diverse mononucleotide and dinucleotide receptors. (PMID: 12772275 , 7767329 ).

Structure

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


  Mrv0541 02231219112D          

 46 51  0  0  1  0            999 V2000
   16.8569   -7.8027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2131   -7.2098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7014   -5.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3248  -10.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033   -7.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3880   -7.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1104   -8.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2633   -9.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2602  -11.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1483   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6420   -7.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0718   -8.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0380   -7.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2115   -8.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2144   -6.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -14.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1209   -5.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5523  -12.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4409   -5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -11.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5523  -13.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1221   -4.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4297   -3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3426  -13.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5827   -4.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282  -11.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1564   -6.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9767   -6.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3136   -5.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9862   -5.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8109   -9.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5951  -10.2414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5937  -11.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8086  -11.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2332   -5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5572   -9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4552   -4.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7289   -6.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716  -12.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0338  -12.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2752   -4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716  -13.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7625   -4.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -13.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3426  -12.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6094   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
 27  5  1  6  0  0  0
 28  6  1  6  0  0  0
  7 36  1  0  0  0  0
 32  8  1  1  0  0  0
 33  9  1  1  0  0  0
 10 35  1  0  0  0  0
 16 44  2  0  0  0  0
 29 17  1  1  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 34 18  1  6  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 38  2  0  0  0  0
 19 41  1  0  0  0  0
 20 39  1  0  0  0  0
 20 45  1  0  0  0  0
 21 40  2  0  0  0  0
 21 42  1  0  0  0  0
 22 37  2  0  0  0  0
 22 46  1  0  0  0  0
 23 43  1  0  0  0  0
 23 46  2  0  0  0  0
 24 44  1  0  0  0  0
 24 45  2  0  0  0  0
 25 43  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 35  1  1  0  0  0
 31 32  1  0  0  0  0
 31 36  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0001501
     RDKit          3D
Guanosine diphosphate adenosine
 72 77  0  0  0  0  0  0  0  0999 V2000
    9.2856   -1.6955   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258   -0.4107   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    0.4524   -0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332    1.6241    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.4378    0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896    1.9570    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    2.9732    0.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    2.7077    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357    1.5425   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.7409   -0.5401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7215    1.4441   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    0.5205   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4895    0.7261    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.6536    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.8427    0.1471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1941   -0.6554   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -2.4825    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    0.2440    0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    0.0802    0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4773   -1.0889    0.9525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5294   -0.7490    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -1.4755    2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.0880    0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.5699   -0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2462    0.7610   -0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    1.9704   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    2.9075   -0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    2.3010   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828    2.7619    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0337    4.1442    0.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729    1.8672    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    0.5568    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506    0.1295    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    0.9457   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -0.3477   -1.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5643   -1.6103   -1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -2.7251   -2.1334 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5699   -3.9033   -2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -2.2032   -3.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -3.4018   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.8537    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2009   -1.6889   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -0.4919    0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5669   -1.5657    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    1.0701   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.0458   -0.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6271   -2.4070   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556   -1.9707   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    3.3222    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.4387   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.4208   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.3114    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.0910    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -2.9669    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.9803    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -2.0311    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    0.2847    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -1.2635    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116   -1.5370    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -1.0885   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    2.1759   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    4.5157    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529    4.8349    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383   -0.1644    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.2955   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -2.9357   -4.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -4.2490   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.3621    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -1.1561   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -0.1693    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -1.9823    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -0.7041   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 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  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 12 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46  2  1  0
 45  6  2  0
 43 10  1  0
 35 19  1  0
 34 25  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
 10 50  1  6
 12 51  1  6
 13 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  1
 20 56  1  1
 21 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  6
 26 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 35 65  1  6
 39 66  1  0
 40 67  1  0
 41 68  1  1
 42 69  1  0
 43 70  1  1
 44 71  1  0
 46 72  1  0
M  END


  Mrv0541 02231219112D          

 46 51  0  0  1  0            999 V2000
   16.8569   -7.8027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2131   -7.2098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7014   -5.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3248  -10.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033   -7.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3880   -7.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1104   -8.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2633   -9.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2602  -11.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1483   -4.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6420   -7.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0718   -8.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0380   -7.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2115   -8.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2144   -6.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -14.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1209   -5.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5523  -12.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4409   -5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -11.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5523  -13.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1221   -4.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4297   -3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3426  -13.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5827   -4.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6282  -11.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1564   -6.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9767   -6.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3136   -5.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9862   -5.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8109   -9.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5951  -10.2414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5937  -11.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8086  -11.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2332   -5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5572   -9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4552   -4.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7289   -6.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716  -12.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0338  -12.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2752   -4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716  -13.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7625   -4.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0572  -13.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3426  -12.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6094   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
 27  5  1  6  0  0  0
 28  6  1  6  0  0  0
  7 36  1  0  0  0  0
 32  8  1  1  0  0  0
 33  9  1  1  0  0  0
 10 35  1  0  0  0  0
 16 44  2  0  0  0  0
 29 17  1  1  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 34 18  1  6  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 38  2  0  0  0  0
 19 41  1  0  0  0  0
 20 39  1  0  0  0  0
 20 45  1  0  0  0  0
 21 40  2  0  0  0  0
 21 42  1  0  0  0  0
 22 37  2  0  0  0  0
 22 46  1  0  0  0  0
 23 43  1  0  0  0  0
 23 46  2  0  0  0  0
 24 44  1  0  0  0  0
 24 45  2  0  0  0  0
 25 43  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 35  1  1  0  0  0
 31 32  1  0  0  0  0
 31 36  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001501

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13(43-45(35,36)37)12(6(1-31)41-19)44-46(38,39)40-2-7-10(32)11(33)18(42-7)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

> <INCHI_KEY>
LHSVDZHIRYSVJP-INFSMZHSSA-N

> <FORMULA>
C20H26N10O14P2

> <MOLECULAR_WEIGHT>
692.4266

> <EXACT_MASS>
692.110518614

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
58.46537490195167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-4-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-7.191176514286031

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.80024073406189

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4704143104873313

> <JCHEM_PKA_STRONGEST_BASIC>
4.874613585196113

> <JCHEM_POLAR_SURFACE_AREA>
356.59

> <JCHEM_REFRACTIVITY>
145.35009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-4-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001501
     RDKit          3D
Guanosine diphosphate adenosine
 72 77  0  0  0  0  0  0  0  0999 V2000
    9.2856   -1.6955   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258   -0.4107   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    0.4524   -0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332    1.6241    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.4378    0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896    1.9570    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    2.9732    0.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    2.7077    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357    1.5425   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.7409   -0.5401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7215    1.4441   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    0.5205   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4895    0.7261    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.6536    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.8427    0.1471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1941   -0.6554   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -2.4825    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    0.2440    0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    0.0802    0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4773   -1.0889    0.9525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5294   -0.7490    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -1.4755    2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.0880    0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.5699   -0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2462    0.7610   -0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    1.9704   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    2.9075   -0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    2.3010   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828    2.7619    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0337    4.1442    0.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729    1.8672    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    0.5568    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506    0.1295    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    0.9457   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -0.3477   -1.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5643   -1.6103   -1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -2.7251   -2.1334 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5699   -3.9033   -2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -2.2032   -3.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -3.4018   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.8537    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2009   -1.6889   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -0.4919    0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5669   -1.5657    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    1.0701   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.0458   -0.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6271   -2.4070   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556   -1.9707   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    3.3222    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.4387   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.4208   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.3114    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.0910    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -2.9669    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.9803    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -2.0311    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    0.2847    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -1.2635    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116   -1.5370    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -1.0885   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    2.1759   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    4.5157    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529    4.8349    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383   -0.1644    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.2955   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -2.9357   -4.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -4.2490   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.3621    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -1.1561   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -0.1693    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -1.9823    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -0.7041   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 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  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 12 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46  2  1  0
 45  6  2  0
 43 10  1  0
 35 19  1  0
 34 25  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
 10 50  1  6
 12 51  1  6
 13 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  1
 20 56  1  1
 21 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  6
 26 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 35 65  1  6
 39 66  1  0
 40 67  1  0
 41 68  1  1
 42 69  1  0
 43 70  1  1
 44 71  1  0
 46 72  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  P   UNK     0      31.466 -14.565   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      35.864 -13.458   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      33.043  -9.682   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.473 -19.883   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.993 -13.099   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.324 -13.456   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.939 -16.030   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      34.092 -18.214   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      34.086 -21.564   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      30.144  -8.289   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.932 -14.092   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.001 -15.038   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      37.404 -13.461   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      35.861 -14.998   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      35.867 -11.918   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.107 -26.914   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      35.692 -10.397   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      30.898 -22.594   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      38.156 -10.665   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      28.107 -22.294   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      30.898 -25.073   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      35.695  -7.590   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      38.135  -6.513   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      26.773 -24.603   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      40.288  -8.089   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      25.439 -22.294   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      32.025 -11.957   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.556 -12.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.185 -10.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.708 -10.450   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.380 -18.639   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.844 -19.117   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.842 -20.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.376 -21.130   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.302  -9.821   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.907 -17.173   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.316  -8.999   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.827 -11.424   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.440 -23.063   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.796 -23.833   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.847  -9.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.440 -24.603   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.757  -7.922   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.107 -25.374   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.773 -23.063   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.604  -6.347   0.000  0.00  0.00           C+0
CONECT    1    5    7   11   12                                             
CONECT    2    6   13   14   15                                             
CONECT    3   29   30                                                       
CONECT    4   31   34                                                       
CONECT    5    1   27                                                       
CONECT    6    2   28                                                       
CONECT    7    1   36                                                       
CONECT    8   32                                                            
CONECT    9   33                                                            
CONECT   10   35                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    2                                                            
CONECT   16   44                                                            
CONECT   17   29   37   38                                                  
CONECT   18   34   39   40                                                  
CONECT   19   38   41                                                       
CONECT   20   39   45                                                       
CONECT   21   40   42                                                       
CONECT   22   37   46                                                       
CONECT   23   43   46                                                       
CONECT   24   44   45                                                       
CONECT   25   43                                                            
CONECT   26   45                                                            
CONECT   27    5   28   30                                                  
CONECT   28    6   27   29                                                  
CONECT   29    3   17   28                                                  
CONECT   30    3   27   35                                                  
CONECT   31    4   32   36                                                  
CONECT   32    8   31   33                                                  
CONECT   33    9   32   34                                                  
CONECT   34    4   18   33                                                  
CONECT   35   10   30                                                       
CONECT   36    7   31                                                       
CONECT   37   17   22   41                                                  
CONECT   38   17   19                                                       
CONECT   39   18   20   42                                                  
CONECT   40   18   21                                                       
CONECT   41   19   37   43                                                  
CONECT   42   21   39   44                                                  
CONECT   43   23   25   41                                                  
CONECT   44   16   24   42                                                  
CONECT   45   20   24   26                                                  
CONECT   46   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0001501
HETATM    1  N1  UNL     1       9.286  -1.695  -1.572  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.026  -0.411  -1.074  1.00  0.00           C  
HETATM    3  N2  UNL     1       9.905   0.452  -0.573  1.00  0.00           N  
HETATM    4  C2  UNL     1       9.533   1.624   0.018  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.378   2.438   0.471  1.00  0.00           O  
HETATM    6  C3  UNL     1       8.190   1.957   0.117  1.00  0.00           C  
HETATM    7  N3  UNL     1       7.463   2.973   0.628  1.00  0.00           N  
HETATM    8  C4  UNL     1       6.157   2.708   0.463  1.00  0.00           C  
HETATM    9  N4  UNL     1       6.036   1.542  -0.166  1.00  0.00           N  
HETATM   10  C5  UNL     1       4.898   0.741  -0.540  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.721   1.444  -0.193  1.00  0.00           O  
HETATM   12  C6  UNL     1       2.801   0.521  -0.063  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.489   0.726   0.663  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.103  -0.654   0.694  1.00  0.00           O  
HETATM   15  P1  UNL     1      -0.433  -0.843   0.147  1.00  0.00           P  
HETATM   16  O4  UNL     1      -0.194  -0.655  -1.443  1.00  0.00           O  
HETATM   17  O5  UNL     1      -0.799  -2.482   0.286  1.00  0.00           O  
HETATM   18  O6  UNL     1      -1.500   0.244   0.616  1.00  0.00           O  
HETATM   19  C8  UNL     1      -2.791   0.080   0.207  1.00  0.00           C  
HETATM   20  C9  UNL     1      -3.477  -1.089   0.952  1.00  0.00           C  
HETATM   21  C10 UNL     1      -3.529  -0.749   2.425  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.560  -1.476   2.977  1.00  0.00           O  
HETATM   23  O8  UNL     1      -4.693  -1.088   0.347  1.00  0.00           O  
HETATM   24  C11 UNL     1      -4.651  -0.570  -0.920  1.00  0.00           C  
HETATM   25  N5  UNL     1      -5.246   0.761  -0.782  1.00  0.00           N  
HETATM   26  C12 UNL     1      -4.812   1.970  -1.072  1.00  0.00           C  
HETATM   27  N6  UNL     1      -5.648   2.907  -0.625  1.00  0.00           N  
HETATM   28  C13 UNL     1      -6.673   2.301  -0.032  1.00  0.00           C  
HETATM   29  C14 UNL     1      -7.783   2.762   0.601  1.00  0.00           C  
HETATM   30  N7  UNL     1      -8.034   4.144   0.873  1.00  0.00           N  
HETATM   31  N8  UNL     1      -8.673   1.867   1.129  1.00  0.00           N  
HETATM   32  C15 UNL     1      -8.430   0.557   1.015  1.00  0.00           C  
HETATM   33  N9  UNL     1      -7.351   0.130   0.403  1.00  0.00           N  
HETATM   34  C16 UNL     1      -6.416   0.946  -0.144  1.00  0.00           C  
HETATM   35  C17 UNL     1      -3.087  -0.348  -1.167  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.564  -1.610  -1.354  1.00  0.00           O  
HETATM   37  P2  UNL     1      -3.489  -2.725  -2.133  1.00  0.00           P  
HETATM   38  O10 UNL     1      -2.570  -3.903  -2.492  1.00  0.00           O  
HETATM   39  O11 UNL     1      -4.194  -2.203  -3.568  1.00  0.00           O  
HETATM   40  O12 UNL     1      -4.659  -3.402  -1.079  1.00  0.00           O  
HETATM   41  C18 UNL     1       3.324  -0.854   0.152  1.00  0.00           C  
HETATM   42  O13 UNL     1       3.201  -1.689  -0.964  1.00  0.00           O  
HETATM   43  C19 UNL     1       4.812  -0.492   0.372  1.00  0.00           C  
HETATM   44  O14 UNL     1       5.567  -1.566   0.023  1.00  0.00           O  
HETATM   45  C20 UNL     1       7.300   1.070  -0.397  1.00  0.00           C  
HETATM   46  N10 UNL     1       7.718  -0.046  -0.963  1.00  0.00           N  
HETATM   47  H1  UNL     1       9.627  -2.407  -0.863  1.00  0.00           H  
HETATM   48  H2  UNL     1       9.156  -1.971  -2.537  1.00  0.00           H  
HETATM   49  H3  UNL     1       5.313   3.322   0.765  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.834   0.439  -1.576  1.00  0.00           H  
HETATM   51  H5  UNL     1       2.345   0.421  -1.196  1.00  0.00           H  
HETATM   52  H6  UNL     1       0.738   1.311   0.190  1.00  0.00           H  
HETATM   53  H7  UNL     1       1.702   1.091   1.716  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.068  -2.967   0.131  1.00  0.00           H  
HETATM   55  H9  UNL     1      -3.338   0.980   0.469  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.963  -2.031   0.817  1.00  0.00           H  
HETATM   57  H11 UNL     1      -3.420   0.285   2.607  1.00  0.00           H  
HETATM   58  H12 UNL     1      -2.597  -1.263   2.901  1.00  0.00           H  
HETATM   59  H13 UNL     1      -5.312  -1.537   2.294  1.00  0.00           H  
HETATM   60  H14 UNL     1      -5.103  -1.089  -1.725  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.900   2.176  -1.607  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.905   4.516   1.257  1.00  0.00           H  
HETATM   63  H17 UNL     1      -7.253   4.835   0.685  1.00  0.00           H  
HETATM   64  H18 UNL     1      -9.138  -0.164   1.395  1.00  0.00           H  
HETATM   65  H19 UNL     1      -3.031   0.295  -2.017  1.00  0.00           H  
HETATM   66  H20 UNL     1      -4.219  -2.936  -4.255  1.00  0.00           H  
HETATM   67  H21 UNL     1      -4.369  -4.249  -0.689  1.00  0.00           H  
HETATM   68  H22 UNL     1       2.899  -1.362   1.037  1.00  0.00           H  
HETATM   69  H23 UNL     1       3.219  -1.156  -1.771  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.947  -0.169   1.403  1.00  0.00           H  
HETATM   71  H25 UNL     1       5.987  -1.982   0.800  1.00  0.00           H  
HETATM   72  H26 UNL     1       7.061  -0.704  -1.462  1.00  0.00           H  
CONECT    1    2   47   48
CONECT    2    3    3   46
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   45   45
CONECT    7    8    8
CONECT    8    9   49
CONECT    9   10   45
CONECT   10   11   43   50
CONECT   11   12
CONECT   12   13   41   51
CONECT   13   14   52   53
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   54
CONECT   18   19
CONECT   19   20   35   55
CONECT   20   21   23   56
CONECT   21   22   57   58
CONECT   22   59
CONECT   23   24
CONECT   24   25   35   60
CONECT   25   26   34
CONECT   26   27   27   61
CONECT   27   28
CONECT   28   29   29   34
CONECT   29   30   31
CONECT   30   62   63
CONECT   31   32   32
CONECT   32   33   64
CONECT   33   34   34
CONECT   35   36   65
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39   66
CONECT   40   67
CONECT   41   42   43   68
CONECT   42   69
CONECT   43   44   70
CONECT   44   71
CONECT   45   46
CONECT   46   72
END

HMDB0001501
     RDKit          3D
Guanosine diphosphate adenosine
 72 77  0  0  0  0  0  0  0  0999 V2000
    9.2856   -1.6955   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258   -0.4107   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    0.4524   -0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332    1.6241    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.4378    0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896    1.9570    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    2.9732    0.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    2.7077    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357    1.5425   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.7409   -0.5401 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7215    1.4441   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    0.5205   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4895    0.7261    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.6536    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.8427    0.1471 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1941   -0.6554   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -2.4825    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    0.2440    0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    0.0802    0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4773   -1.0889    0.9525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5294   -0.7490    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -1.4755    2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.0880    0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.5699   -0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2462    0.7610   -0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    1.9704   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    2.9075   -0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    2.3010   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828    2.7619    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0337    4.1442    0.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729    1.8672    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    0.5568    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3506    0.1295    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159    0.9457   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -0.3477   -1.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5643   -1.6103   -1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -2.7251   -2.1334 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5699   -3.9033   -2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -2.2032   -3.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -3.4018   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.8537    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2009   -1.6889   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -0.4919    0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5669   -1.5657    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    1.0701   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.0458   -0.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6271   -2.4070   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556   -1.9707   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    3.3222    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.4387   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.4208   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.3114    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.0910    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -2.9669    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.9803    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -2.0311    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    0.2847    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -1.2635    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116   -1.5370    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -1.0885   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    2.1759   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055    4.5157    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529    4.8349    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383   -0.1644    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.2955   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -2.9357   -4.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -4.2490   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.3621    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -1.1561   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -0.1693    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -1.9823    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -0.7041   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 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  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 12 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46  2  1  0
 45  6  2  0
 43 10  1  0
 35 19  1  0
 34 25  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
 10 50  1  6
 12 51  1  6
 13 52  1  0
 13 53  1  0
 17 54  1  0
 19 55  1  1
 20 56  1  1
 21 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  6
 26 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 35 65  1  6
 39 66  1  0
 40 67  1  0
 41 68  1  1
 42 69  1  0
 43 70  1  1
 44 71  1  0
 46 72  1  0
M  END

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Synonyms

Value	Source
Guanosine diphosphoric acid adenosine	Generator
{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate	HMDB

Chemical Formula

C₂₀H₂₆N₁₀O₁₄P₂

Average Molecular Weight

692.4266

Monoisotopic Molecular Weight

692.110518614

IUPAC Name

{[(2R,3R,4R,5R)-4-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,4R,5R)-4-({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

65331-78-4

SMILES

NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13(43-45(35,36)37)12(6(1-31)41-19)44-46(38,39)40-2-7-10(32)11(33)18(42-7)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

InChI Key

LHSVDZHIRYSVJP-INFSMZHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(3'->5')-dinucleotides and analogues

Sub Class

(3'->5')-dinucleotides

Direct Parent

(3'->5')-dinucleotides

Alternative Parents

Substituents

(3'->5')-dinucleotide
Purine ribonucleoside monophosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Pyrimidone
Dialkyl phosphate
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Vinylogous amide
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Azacycle
Amine
Organic nitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Primary amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001501)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	4.67 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-7.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.47	ChemAxon
pKa (Strongest Basic)	4.87	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	356.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.35 m³·mol⁻¹	ChemAxon
Polarizability	58.47 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.765	32859911
AllCCS	[M-H]-	225.442	32859911
DeepCCS	[M-2H]-	265.647	30932474
DeepCCS	[M+Na]+	239.944	30932474
AllCCS	[M+H]+	233.8	32859911
AllCCS	[M+H-H2O]+	233.2	32859911
AllCCS	[M+NH4]+	234.3	32859911
AllCCS	[M+Na]+	234.4	32859911
AllCCS	[M-H]-	225.4	32859911
AllCCS	[M+Na-2H]-	227.1	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guanosine diphosphate adenosine	NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O	5032.5	Standard polar	33892256
Guanosine diphosphate adenosine	NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O	3636.2	Standard non polar	33892256
Guanosine diphosphate adenosine	NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O	6400.8	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 - Guanosine diphosphate adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r2-8243907000-35e98bb9774530c7cee4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine diphosphate adenosine GC-MS (TMS_2_16) - 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 - Guanosine diphosphate adenosine 10V, Positive-QTOF	splash10-0f79-0900010000-2517134062e69ae04135	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 20V, Positive-QTOF	splash10-0f79-0900000000-f9331fb92caae2533e9d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 40V, Positive-QTOF	splash10-0f79-0900000000-41b921abfcb64a567415	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 10V, Negative-QTOF	splash10-0f9x-4901106000-3ea4fd80696ba1393eaa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 20V, Negative-QTOF	splash10-0fai-2900000000-6237eb6ab6c696f039ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 40V, Negative-QTOF	splash10-0059-9800000000-fdac5459a7161cff729b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 10V, Positive-QTOF	splash10-0udi-0900014000-60e29d160fae08185d9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 20V, Positive-QTOF	splash10-0udi-0900101000-0a9495b68718f2fd76c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 40V, Positive-QTOF	splash10-0udi-0911100000-27a489fb4fc30990db58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 10V, Negative-QTOF	splash10-0006-0000009000-ff71e0461774d8b6fea5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 20V, Negative-QTOF	splash10-05i3-2100209000-8bb9c47b6d7ec520858e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine diphosphate adenosine 40V, Negative-QTOF	splash10-0059-6864219000-89d8fda7e8e5260455bf	2021-09-23	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

FDB022659

KNApSAcK ID

Not Available

Chemspider ID

8637730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10462318

PDB ID

Not Available

ChEBI ID

168201

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jankowski J, Grosse-Huttmann P, Zidek W, Schluter H: Identification of dinucleoside polyphosphates by matrix-assisted laser desorption/ionisation post-source decay mass spectrometry. Rapid Commun Mass Spectrom. 2003;17(11):1189-94. [PubMed:12772275 ]
Chen ZP, Levy A, Lightman SL: Nucleotides as extracellular signalling molecules. J Neuroendocrinol. 1995 Feb;7(2):83-96. [PubMed:7767329 ]

Showing metabocard for Guanosine diphosphate adenosine (HMDB0001501)

MOL for HMDB0001501 (Guanosine diphosphate adenosine)

3D MOL for HMDB0001501 (Guanosine diphosphate adenosine)

3D SDF for HMDB0001501 (Guanosine diphosphate adenosine)

3D-SDF for HMDB0001501 (Guanosine diphosphate adenosine)

PDB for HMDB0001501 (Guanosine diphosphate adenosine)

3D PDB for HMDB0001501 (Guanosine diphosphate adenosine)

SMILES for HMDB0001501 (Guanosine diphosphate adenosine)

INCHI for HMDB0001501 (Guanosine diphosphate adenosine)

Structure for HMDB0001501 (Guanosine diphosphate adenosine)

3D Structure for HMDB0001501 (Guanosine diphosphate adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra