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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 15:48:16 UTC

HMDB ID

HMDB0001459

Secondary Accession Numbers

HMDB01459

Metabolite Identification

Common Name

Guanosine triphosphate adenosine

Description

Guanosine triphosphate 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 02231219092D          

 50 55  0  0  1  0            999 V2000
   27.8987  -12.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1141  -12.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8591  -13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4467  -11.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0341  -13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7793  -12.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9945  -12.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3814  -12.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5492  -13.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8123  -12.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419  -13.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8518  -11.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5969  -12.4019    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9786  -11.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1536  -11.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3911  -10.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7411  -10.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9786   -9.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1536   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5661  -12.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2335  -12.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7411   -9.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2161  -10.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3440  -13.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6407  -11.3400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4692  -10.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4477  -11.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8337  -11.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6846  -10.2781    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8999  -10.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4296  -11.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3875   -5.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6423   -6.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4270   -7.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1575   -7.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4270   -7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6423   -8.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3875   -8.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9394   -9.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944   -8.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   -4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -4.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -6.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -4.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8724   -5.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3875   -4.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944   -6.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  5  1  6  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20  1  1  0  0  0  0
 15  1  1  0  0  0  0
 21 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24  3  1  6  0  0  0
 25 10  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  0  0  0  0
 40 36  1  6  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 47 32  1  0  0  0  0
 42 32  1  0  0  0  0
 48 47  2  0  0  0  0
 41 42  2  0  0  0  0
 41 48  1  0  0  0  0
 49 43  1  0  0  0  0
 50 34  1  6  0  0  0
 29 39  1  0  0  0  0
M  END

HMDB0001459
     RDKit          3D
Guanosine triphosphate adenosine
 77 82  0  0  0  0  0  0  0  0999 V2000
   -9.5503   -2.5819   -2.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3473   -1.9926   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -0.9698   -1.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -0.4346    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0325   -0.9473    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922   -0.2510    2.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872    0.6797    2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.5604    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    1.3614   -0.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6434    0.5447   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.1269   -0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3645    0.0978    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.7468    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.3416    0.5930 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7968   -0.5807    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -1.8322   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.1978   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.6151   -0.9718 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8708    1.4794   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    2.8943    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.9186   -1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    2.1683   -0.7069 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6035    3.3364    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.5884   -1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.7888    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.1958   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -1.3678    0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8040   -2.4376   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -2.6181    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9740   -1.7700   -0.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.6626   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807   -0.8162   -2.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5436   -0.3395   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    0.5379   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    1.1560   -1.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017    0.7951    0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120    0.1843    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -0.6776    1.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -0.9471    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -2.2916    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1972   -0.8202    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7586    3.0311    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894    2.5189    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    3.5670   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9107   -1.9922    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5557   -2.4466    2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470   -2.4926   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7909   -3.1527   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4390   -2.4354   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    1.3739    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    1.6629   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    1.8029   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6739   -0.5612    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.7174   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5719    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    3.0745   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    0.2189   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.5396   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.7244    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -3.7092    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -2.1834   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    0.6644   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    2.0918   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    0.4338    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -3.0324    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -2.6925    3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.1339    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.1224    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    1.3950    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    3.1013    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366    2.8503    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586    4.4436    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7149   -3.2921   -0.2859 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
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  9 10  1  0
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  5 48  1  0
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  8  4  1  0
 46  9  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 51  1  0
  1 52  1  0
  7 53  1  0
  9 54  1  6
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 42 71  1  0
 43 72  1  0
 44 73  1  0
 45 74  1  0
 46 75  1  0
 47 76  1  0
 50 77  1  0
M  END

  Mrv0541 02231219092D          

 50 55  0  0  1  0            999 V2000
   27.8987  -12.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1141  -12.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8591  -13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4467  -11.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0341  -13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7793  -12.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9945  -12.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3814  -12.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5492  -13.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8123  -12.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419  -13.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8518  -11.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5969  -12.4019    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9786  -11.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1536  -11.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3911  -10.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7411  -10.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9786   -9.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1536   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5661  -12.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2335  -12.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7411   -9.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2161  -10.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3440  -13.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6407  -11.3400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4692  -10.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4477  -11.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8337  -11.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6846  -10.2781    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8999  -10.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4296  -11.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3875   -5.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6423   -6.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4270   -7.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1575   -7.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4270   -7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6423   -8.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3875   -8.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9394   -9.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944   -8.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   -4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -4.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -6.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -4.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8724   -5.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3875   -4.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   -3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944   -6.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  5  1  6  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20  1  1  0  0  0  0
 15  1  1  0  0  0  0
 21 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24  3  1  6  0  0  0
 25 10  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  0  0  0  0
 40 36  1  6  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 47 32  1  0  0  0  0
 42 32  1  0  0  0  0
 48 47  2  0  0  0  0
 41 42  2  0  0  0  0
 41 48  1  0  0  0  0
 49 43  1  0  0  0  0
 50 34  1  6  0  0  0
 29 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001459

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10?,11?,12?,13?,18-,19-/m1/s1

> <INCHI_KEY>
PMJUJCUPNRCBNP-KNKPYYCGSA-N

> <FORMULA>
C20H27N10O17P3

> <MOLECULAR_WEIGHT>
772.4065

> <EXACT_MASS>
772.076849024

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
64.57943034171029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-8.190848572478908

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4058788273835914

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8108714031740512

> <JCHEM_PKA_STRONGEST_BASIC>
4.998527349332895

> <JCHEM_POLAR_SURFACE_AREA>
403.12

> <JCHEM_REFRACTIVITY>
156.65639999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001459
     RDKit          3D
Guanosine triphosphate adenosine
 77 82  0  0  0  0  0  0  0  0999 V2000
   -9.5503   -2.5819   -2.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3473   -1.9926   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -0.9698   -1.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -0.4346    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0325   -0.9473    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922   -0.2510    2.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872    0.6797    2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.5604    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    1.3614   -0.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6434    0.5447   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.1269   -0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3645    0.0978    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.7468    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.3416    0.5930 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7968   -0.5807    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -1.8322   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.1978   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.6151   -0.9718 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8708    1.4794   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    2.8943    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.9186   -1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    2.1683   -0.7069 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6035    3.3364    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.5884   -1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.7888    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.1958   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -1.3678    0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8040   -2.4376   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -2.6181    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9740   -1.7700   -0.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.6626   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807   -0.8162   -2.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5436   -0.3395   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    0.5379   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    1.1560   -1.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017    0.7951    0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120    0.1843    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -0.6776    1.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -0.9471    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -2.2916    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -2.2573    2.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -0.9922    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.8202    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    2.0052    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    3.0311    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894    2.5189    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    3.5670   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9107   -1.9922    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5557   -2.4466    2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470   -2.4926   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7909   -3.1527   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4390   -2.4354   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    1.3739    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    1.6629   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    1.8029   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.4770   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -0.5612    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.7174   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5719    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    3.0745   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    0.2189   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.5396   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.7244    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -3.7092    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -2.1834   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    0.6644   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    2.0918   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    0.4338    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -3.0324    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -2.6925    3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.1339    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.1224    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    1.3950    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    3.1013    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366    2.8503    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586    4.4436    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7149   -3.2921   -0.2859 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
  5  6  1  0
  6  7  2  0
  7  8  1  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  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 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  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  5 48  1  0
 48 49  2  0
 48 50  1  0
 50  2  1  0
  8  4  1  0
 46  9  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 51  1  0
  1 52  1  0
  7 53  1  0
  9 54  1  6
 11 55  1  6
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  1
 29 64  1  1
 31 65  1  0
 35 66  1  0
 35 67  1  0
 37 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 45 74  1  0
 46 75  1  0
 47 76  1  0
 50 77  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  N   UNK     0      52.078 -22.596   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      50.613 -23.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.137 -24.536   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      49.367 -22.166   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      48.597 -24.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.121 -23.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.656 -22.596   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      45.512 -23.626   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      47.692 -25.782   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      42.583 -22.674   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      43.572 -24.615   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      44.523 -21.686   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      44.047 -23.150   0.000  0.00  0.00           P+0
HETATM   14  C   UNK     0      54.093 -21.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.553 -21.131   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.863 -19.797   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      51.783 -19.797   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      54.093 -18.464   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      52.553 -18.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.323 -23.501   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      54.569 -22.596   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      51.783 -17.130   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      56.403 -19.797   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      51.042 -25.782   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      42.263 -21.168   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      41.942 -19.661   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      43.769 -20.848   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.756 -21.488   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      40.478 -19.186   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      39.013 -18.710   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      40.002 -20.650   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      39.923 -11.156   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      40.399 -12.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.864 -13.096   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      39.494 -13.866   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      41.864 -14.636   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.399 -15.112   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.923 -16.577   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      40.954 -17.721   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      43.110 -15.541   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      38.459  -9.140   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.459 -10.680   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.125  -8.370   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      37.125 -11.450   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      35.791  -9.140   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      35.791 -10.680   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.828  -9.910   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      39.923  -8.664   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      37.125  -6.830   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      43.110 -12.191   0.000  0.00  0.00           O+0
CONECT    1    2   20   15                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    5   24                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   13                                                       
CONECT    9    5                                                            
CONECT   10   13   25                                                       
CONECT   11   13                                                            
CONECT   12   13                                                            
CONECT   13   10   11    8   12                                             
CONECT   14   16   15   21                                                  
CONECT   15   17    1   14                                                  
CONECT   16   14   18   23                                                  
CONECT   17   15   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   18   22                                                  
CONECT   20    1   21                                                       
CONECT   21   20   14                                                       
CONECT   22   19                                                            
CONECT   23   16                                                            
CONECT   24    3                                                            
CONECT   25   10   26   27   28                                             
CONECT   26   25   29                                                       
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   26   30   31   39                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   33   47   42                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   36   50                                                  
CONECT   35   33   37                                                       
CONECT   36   34   37   40                                                  
CONECT   37   35   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   29                                                       
CONECT   40   36                                                            
CONECT   41   43   42   48                                                  
CONECT   42   44   32   41                                                  
CONECT   43   41   45   49                                                  
CONECT   44   42   46                                                       
CONECT   45   43   46                                                       
CONECT   46   44   45                                                       
CONECT   47   32   48                                                       
CONECT   48   47   41                                                       
CONECT   49   43                                                            
CONECT   50   34                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0001459
HETATM    1  N1  UNL     1      -9.550  -2.582  -2.481  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.347  -1.993  -1.196  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.489  -0.970  -1.025  1.00  0.00           N  
HETATM    4  C2  UNL     1      -8.320  -0.435   0.207  1.00  0.00           C  
HETATM    5  C3  UNL     1      -9.033  -0.947   1.271  1.00  0.00           C  
HETATM    6  N3  UNL     1      -8.692  -0.251   2.384  1.00  0.00           N  
HETATM    7  C4  UNL     1      -7.787   0.680   2.036  1.00  0.00           C  
HETATM    8  N4  UNL     1      -7.568   0.560   0.716  1.00  0.00           N  
HETATM    9  C5  UNL     1      -6.664   1.361  -0.095  1.00  0.00           C  
HETATM   10  O1  UNL     1      -5.643   0.545  -0.500  1.00  0.00           O  
HETATM   11  C6  UNL     1      -4.430   1.127  -0.243  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.365   0.098   0.027  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.152   0.747   0.282  1.00  0.00           O  
HETATM   14  P1  UNL     1      -0.913  -0.342   0.593  1.00  0.00           P  
HETATM   15  O3  UNL     1      -0.797  -0.581   2.079  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.373  -1.832  -0.103  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.544   0.198  -0.073  1.00  0.00           O  
HETATM   18  P2  UNL     1       0.316   1.615  -0.972  1.00  0.00           P  
HETATM   19  O6  UNL     1      -0.871   1.479  -1.861  1.00  0.00           O  
HETATM   20  O7  UNL     1       0.141   2.894   0.135  1.00  0.00           O  
HETATM   21  O8  UNL     1       1.749   1.919  -1.835  1.00  0.00           O  
HETATM   22  P3  UNL     1       2.967   2.168  -0.707  1.00  0.00           P  
HETATM   23  O9  UNL     1       2.604   3.336   0.145  1.00  0.00           O  
HETATM   24  O10 UNL     1       4.388   2.588  -1.560  1.00  0.00           O  
HETATM   25  O11 UNL     1       3.324   0.789   0.189  1.00  0.00           O  
HETATM   26  C8  UNL     1       3.927  -0.196  -0.550  1.00  0.00           C  
HETATM   27  C9  UNL     1       4.203  -1.368   0.326  1.00  0.00           C  
HETATM   28  O12 UNL     1       4.804  -2.438  -0.268  1.00  0.00           O  
HETATM   29  C10 UNL     1       6.078  -2.618   0.327  1.00  0.00           C  
HETATM   30  N5  UNL     1       6.974  -1.770  -0.378  1.00  0.00           N  
HETATM   31  C11 UNL     1       6.953  -1.663  -1.724  1.00  0.00           C  
HETATM   32  N6  UNL     1       7.881  -0.816  -2.134  1.00  0.00           N  
HETATM   33  C12 UNL     1       8.544  -0.339  -1.052  1.00  0.00           C  
HETATM   34  C13 UNL     1       9.571   0.538  -0.867  1.00  0.00           C  
HETATM   35  N7  UNL     1      10.159   1.156  -1.996  1.00  0.00           N  
HETATM   36  N8  UNL     1      10.002   0.795   0.395  1.00  0.00           N  
HETATM   37  C14 UNL     1       9.412   0.184   1.434  1.00  0.00           C  
HETATM   38  N9  UNL     1       8.403  -0.678   1.251  1.00  0.00           N  
HETATM   39  C15 UNL     1       7.963  -0.947   0.034  1.00  0.00           C  
HETATM   40  C16 UNL     1       5.779  -2.292   1.734  1.00  0.00           C  
HETATM   41  O13 UNL     1       6.778  -2.257   2.635  1.00  0.00           O  
HETATM   42  C17 UNL     1       4.999  -0.992   1.567  1.00  0.00           C  
HETATM   43  O14 UNL     1       4.197  -0.820   2.671  1.00  0.00           O  
HETATM   44  C18 UNL     1      -4.686   2.005   0.966  1.00  0.00           C  
HETATM   45  O15 UNL     1      -3.759   3.031   1.016  1.00  0.00           O  
HETATM   46  C19 UNL     1      -6.089   2.519   0.645  1.00  0.00           C  
HETATM   47  O16 UNL     1      -5.914   3.567  -0.267  1.00  0.00           O  
HETATM   48  C20 UNL     1      -9.911  -1.992   1.100  1.00  0.00           C  
HETATM   49  O17 UNL     1     -10.556  -2.447   2.098  1.00  0.00           O  
HETATM   50  N10 UNL     1     -10.047  -2.493  -0.139  1.00  0.00           N  
HETATM   51  H1  UNL     1      -8.791  -3.153  -2.894  1.00  0.00           H  
HETATM   52  H2  UNL     1     -10.439  -2.435  -2.980  1.00  0.00           H  
HETATM   53  H3  UNL     1      -7.347   1.374   2.734  1.00  0.00           H  
HETATM   54  H4  UNL     1      -7.233   1.663  -1.003  1.00  0.00           H  
HETATM   55  H5  UNL     1      -4.081   1.803  -1.050  1.00  0.00           H  
HETATM   56  H6  UNL     1      -3.223  -0.477  -0.910  1.00  0.00           H  
HETATM   57  H7  UNL     1      -3.674  -0.561   0.861  1.00  0.00           H  
HETATM   58  H8  UNL     1      -1.601  -1.717  -1.066  1.00  0.00           H  
HETATM   59  H9  UNL     1       0.089   2.572   1.065  1.00  0.00           H  
HETATM   60  H10 UNL     1       4.953   3.075  -0.879  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.912   0.219  -0.899  1.00  0.00           H  
HETATM   62  H12 UNL     1       3.333  -0.540  -1.411  1.00  0.00           H  
HETATM   63  H13 UNL     1       3.206  -1.724   0.719  1.00  0.00           H  
HETATM   64  H14 UNL     1       6.304  -3.709   0.185  1.00  0.00           H  
HETATM   65  H15 UNL     1       6.281  -2.183  -2.421  1.00  0.00           H  
HETATM   66  H16 UNL     1      10.896   0.664  -2.518  1.00  0.00           H  
HETATM   67  H17 UNL     1       9.845   2.092  -2.284  1.00  0.00           H  
HETATM   68  H18 UNL     1       9.804   0.434   2.413  1.00  0.00           H  
HETATM   69  H19 UNL     1       5.006  -3.032   2.080  1.00  0.00           H  
HETATM   70  H20 UNL     1       6.533  -2.692   3.491  1.00  0.00           H  
HETATM   71  H21 UNL     1       5.663  -0.134   1.364  1.00  0.00           H  
HETATM   72  H22 UNL     1       4.173   0.122   2.955  1.00  0.00           H  
HETATM   73  H23 UNL     1      -4.704   1.395   1.909  1.00  0.00           H  
HETATM   74  H24 UNL     1      -3.198   3.101   0.206  1.00  0.00           H  
HETATM   75  H25 UNL     1      -6.637   2.850   1.525  1.00  0.00           H  
HETATM   76  H26 UNL     1      -6.059   4.444   0.167  1.00  0.00           H  
HETATM   77  H27 UNL     1     -10.715  -3.292  -0.286  1.00  0.00           H  
CONECT    1    2   51   52
CONECT    2    3    3   50
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   48
CONECT    6    7    7
CONECT    7    8   53
CONECT    8    9
CONECT    9   10   46   54
CONECT   10   11
CONECT   11   12   44   55
CONECT   12   13   56   57
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   58
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   59
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   60
CONECT   25   26
CONECT   26   27   61   62
CONECT   27   28   42   63
CONECT   28   29
CONECT   29   30   40   64
CONECT   30   31   39
CONECT   31   32   32   65
CONECT   32   33
CONECT   33   34   34   39
CONECT   34   35   36
CONECT   35   66   67
CONECT   36   37   37
CONECT   37   38   68
CONECT   38   39   39
CONECT   40   41   42   69
CONECT   41   70
CONECT   42   43   71
CONECT   43   72
CONECT   44   45   46   73
CONECT   45   74
CONECT   46   47   75
CONECT   47   76
CONECT   48   49   49   50
CONECT   50   77
END

HMDB0001459
     RDKit          3D
Guanosine triphosphate adenosine
 77 82  0  0  0  0  0  0  0  0999 V2000
   -9.5503   -2.5819   -2.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3473   -1.9926   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -0.9698   -1.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -0.4346    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0325   -0.9473    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6922   -0.2510    2.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872    0.6797    2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.5604    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    1.3614   -0.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6434    0.5447   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.1269   -0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3645    0.0978    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.7468    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.3416    0.5930 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7968   -0.5807    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -1.8322   -0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.1978   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.6151   -0.9718 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8708    1.4794   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    2.8943    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.9186   -1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    2.1683   -0.7069 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6035    3.3364    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.5884   -1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.7888    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.1958   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -1.3678    0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8040   -2.4376   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -2.6181    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9740   -1.7700   -0.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.6626   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807   -0.8162   -2.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5436   -0.3395   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    0.5379   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    1.1560   -1.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017    0.7951    0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120    0.1843    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -0.6776    1.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -0.9471    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -2.2916    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -2.2573    2.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -0.9922    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.8202    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    2.0052    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    3.0311    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894    2.5189    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    3.5670   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9107   -1.9922    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5557   -2.4466    2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470   -2.4926   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7909   -3.1527   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4390   -2.4354   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    1.3739    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    1.6629   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    1.8029   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.4770   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -0.5612    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.7174   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5719    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    3.0745   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    0.2189   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.5396   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -1.7244    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -3.7092    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -2.1834   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    0.6644   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    2.0918   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    0.4338    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -3.0324    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -2.6925    3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.1339    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.1224    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    1.3950    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    3.1013    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366    2.8503    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586    4.4436    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7149   -3.2921   -0.2859 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
  5  6  1  0
  6  7  2  0
  7  8  1  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  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 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  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  5 48  1  0
 48 49  2  0
 48 50  1  0
 50  2  1  0
  8  4  1  0
 46  9  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 51  1  0
  1 52  1  0
  7 53  1  0
  9 54  1  6
 11 55  1  6
 12 56  1  0
 12 57  1  0
 16 58  1  0
 20 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  1
 29 64  1  1
 31 65  1  0
 35 66  1  0
 35 67  1  0
 37 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 45 74  1  0
 46 75  1  0
 47 76  1  0
 50 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Guanosine triphosphoric acid adenosine	Generator
Guanosine 5'-triphosphate-5'-adenosine	HMDB
Guanosine triphosphate, 5'>5'-ester with adenosine (7ci)	HMDB
P1-Adenosine-5' P3-guanosine-5' triphosphate	HMDB
[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][({[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinate	Generator, HMDB

Chemical Formula

C₂₀H₂₇N₁₀O₁₇P₃

Average Molecular Weight

772.4065

Monoisotopic Molecular Weight

772.076849024

IUPAC Name

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

Traditional Name

[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

CAS Registry Number

10527-47-6

SMILES

NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1

InChI Identifier

InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10?,11?,12?,13?,18-,19-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001459)

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)

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	5.3 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-8.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	403.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	156.66 m³·mol⁻¹	ChemAxon
Polarizability	64.58 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]+	239.722	32859911
AllCCS	[M-H]-	234.865	32859911
DeepCCS	[M+H]+	195.411	30932474
DeepCCS	[M-H]-	193.586	30932474
DeepCCS	[M-2H]-	227.288	30932474
DeepCCS	[M+Na]+	201.064	30932474
AllCCS	[M+H]+	239.7	32859911
AllCCS	[M+H-H2O]+	239.6	32859911
AllCCS	[M+NH4]+	239.8	32859911
AllCCS	[M+Na]+	239.9	32859911
AllCCS	[M-H]-	234.9	32859911
AllCCS	[M+Na-2H]-	237.3	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guanosine triphosphate adenosine	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1	5627.2	Standard polar	33892256
Guanosine triphosphate adenosine	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1	3689.8	Standard non polar	33892256
Guanosine triphosphate adenosine	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H](C(O)C3O)N3C=NC4=C3N=CN=C4N)C(O)C2O)C(=O)N1	6908.1	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 triphosphate adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i9-0212190200-bdb4b048673947df6734	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate 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 triphosphate 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 triphosphate 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 triphosphate 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 triphosphate 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 triphosphate 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 triphosphate 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 triphosphate 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 triphosphate adenosine GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine triphosphate adenosine GC-MS (TBDMS_1_10) - 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 triphosphate adenosine 10V, Positive-QTOF	splash10-0f79-0910000100-0542cf2c5f05bccb6cdf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 20V, Positive-QTOF	splash10-0f79-0900000000-7280c02dd129d69e7668	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 40V, Positive-QTOF	splash10-0f79-0900000000-8e745cc2f83b67dc2d01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 10V, Negative-QTOF	splash10-0ul0-0900020500-6147fda0a5749a549d11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 20V, Negative-QTOF	splash10-0f89-1900000000-8f6c343a5efb9242e224	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 40V, Negative-QTOF	splash10-0kar-1940000000-d9377b149e23683b439f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 10V, Positive-QTOF	splash10-0udi-0900000000-d23f2a6416fd8d87a443	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 20V, Positive-QTOF	splash10-0udr-0900000100-6c8bbc4df2b5fa2e8904	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 40V, Positive-QTOF	splash10-0f79-0910000000-e95c8809be84422e4a5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 10V, Negative-QTOF	splash10-00di-0000000900-a1ec46398398344054a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 20V, Negative-QTOF	splash10-0ff0-1900012600-a289155ace6733ef1e0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guanosine triphosphate adenosine 40V, Negative-QTOF	splash10-0a4i-0610900200-6834319ffc1b39f4854e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB022637

KNApSAcK ID

Not Available

Chemspider ID

35013035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477730

PDB ID

Not Available

ChEBI ID

Not Available

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 triphosphate adenosine (HMDB0001459)

MOL for HMDB0001459 (Guanosine triphosphate adenosine)

3D MOL for HMDB0001459 (Guanosine triphosphate adenosine)

3D SDF for HMDB0001459 (Guanosine triphosphate adenosine)

3D-SDF for HMDB0001459 (Guanosine triphosphate adenosine)

PDB for HMDB0001459 (Guanosine triphosphate adenosine)

3D PDB for HMDB0001459 (Guanosine triphosphate adenosine)

SMILES for HMDB0001459 (Guanosine triphosphate adenosine)

INCHI for HMDB0001459 (Guanosine triphosphate adenosine)

Structure for HMDB0001459 (Guanosine triphosphate adenosine)

3D Structure for HMDB0001459 (Guanosine triphosphate adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra