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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:09:24 UTC

Update Date

2021-09-26 23:14:38 UTC

HMDB ID

HMDB0257992

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate

Description

({[({[bis({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid belongs to the class of organic compounds known as purine ribonucleoside polyphosphates. These are purine ribobucleotides with polyphosphate (with 4 or more phosphate) group linked to the ribose moiety. Based on a literature review very few articles have been published on ({[({[bis({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis[[(2r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121092D          

 53 58  0  0  0  0            999 V2000
   -7.5009   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9489   -1.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390   -2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460   -2.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840   -3.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619   -2.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -0.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070    0.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    2.4683    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    2.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    3.7737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    4.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    5.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    4.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    4.0899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    4.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    4.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719    1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9265    0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 23 38  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 13 52  1  0  0  0  0
 12 53  1  0  0  0  0
M  END

HMDB0257992
     RDKit          3D
Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-...
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.7147   -6.5439    2.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -5.1290    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -4.2980    2.9025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -2.9563    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -2.4535    1.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -3.2391    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -4.5990    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -5.1455   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -4.1451   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -2.9706   -0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -1.6532   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.6909   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    0.5145   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.4314   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    1.6801    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.6989    0.1209 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4469    3.6969    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    1.9250   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.5967    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0685    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -1.2266    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.3308    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -2.5600    1.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.7177    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -4.0307    1.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -4.7088    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -6.0375    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -7.0001    1.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -6.4029    0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -5.5057    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -4.1998    0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -3.7655    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -0.1309    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.2691   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9200    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    1.2366    2.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    3.6606   -1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    4.5930   -1.3888 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8946    5.5054   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.5922   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    5.4691   -2.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    7.0997   -2.5019 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9983    7.2195   -2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    7.9454   -3.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    7.7080   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    8.9254   -0.4472 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1770    8.4167    0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    9.3725   -1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   10.3031   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.2639   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    0.5146   -2.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -1.2537   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -1.5531   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5665   -2.3130    3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -4.2579   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.6285   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    0.9528    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    0.9202   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.4089   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    0.5098    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.0567   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.1816   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -1.0960    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2866   -2.0014    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -6.9113    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -7.8459    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -5.7912   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    0.1054    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.5436   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.7843    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    1.3867    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    3.1948   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    7.3639   -4.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    9.1589   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   10.2693    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    0.7940   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.0131   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -1.6973   -2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -0.8029   -0.8964 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  2  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  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 16 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 13 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 52 11  1  0
 10  6  1  0
 35 20  1  0
 32 23  1  0
 32 26  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
 11 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 40 74  1  0
 44 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
 51 79  1  0
 52 80  1  0
 53 81  1  0
M  END


  Mrv1652309112121092D          

 53 58  0  0  0  0            999 V2000
   -7.5009   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9489   -1.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0257992

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-53(42,49-52(40,41)48-51(38,39)47-50(35,36)37)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H,40,41)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)

> <INCHI_KEY>
BDMYWEVRWSAETB-UHFFFAOYSA-N

> <FORMULA>
C20H28N10O19P4

> <MOLECULAR_WEIGHT>
836.39

> <EXACT_MASS>
836.048266714

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
68.04295864218523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-9.484422548526576

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7738683046353758

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5971995993350343

> <JCHEM_PKA_STRONGEST_BASIC>
4.24538177707069

> <JCHEM_POLAR_SURFACE_AREA>
433.9700000000001

> <JCHEM_REFRACTIVITY>
166.10380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(bis{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257992
     RDKit          3D
Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-...
 81 86  0  0  0  0  0  0  0  0999 V2000
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    5.1489   -2.9563    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 59  1  0
 14 60  1  0
 14 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 40 74  1  0
 44 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
 51 79  1  0
 52 80  1  0
 53 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -14.002  -3.362   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.971  -2.218   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -11.465  -2.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.989  -4.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.019  -5.147   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -13.526  -4.827   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0     -11.544  -6.612   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -9.449  -4.003   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -8.973  -2.538   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -10.219  -1.633   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -10.219  -0.093   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.465   0.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.989   2.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.449   2.277   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.973   0.812   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.544   3.523   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.012   3.362   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -6.107   4.608   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -5.202   5.853   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.353   5.513   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      -7.192   7.044   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      -8.724   7.205   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.660   6.883   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.031   8.576   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      -5.624   9.202   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      -4.217   9.829   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.250  10.609   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.998   7.795   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      -3.466   7.634   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      -3.627   6.103   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.305   9.166   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.935   7.473   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -11.894   3.523   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.929   0.336   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   39                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   27   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   24                                                            
CONECT   38   23                                                            
CONECT   39   18   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   13                                                            
CONECT   53   12                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0257992
HETATM    1  N1  UNL     1       4.715  -6.544   2.163  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.673  -5.129   1.974  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.172  -4.298   2.902  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.149  -2.956   2.756  1.00  0.00           C  
HETATM    5  N3  UNL     1       4.607  -2.454   1.640  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.087  -3.239   0.665  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.110  -4.599   0.814  1.00  0.00           C  
HETATM    8  N4  UNL     1       3.549  -5.146  -0.263  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.176  -4.145  -1.080  1.00  0.00           C  
HETATM   10  N5  UNL     1       3.505  -2.971  -0.514  1.00  0.00           N  
HETATM   11  C6  UNL     1       3.274  -1.653  -1.074  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.183  -0.691  -0.081  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.604   0.514  -0.584  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.443   1.431  -0.829  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.746   1.680   0.354  1.00  0.00           O  
HETATM   16  P1  UNL     1       0.448   2.699   0.121  1.00  0.00           P  
HETATM   17  O3  UNL     1       0.447   3.697   1.283  1.00  0.00           O  
HETATM   18  O4  UNL     1      -1.024   1.925  -0.022  1.00  0.00           O  
HETATM   19  C9  UNL     1      -1.003   0.597   0.420  1.00  0.00           C  
HETATM   20  C10 UNL     1      -2.403   0.068   0.217  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.586  -1.227   0.594  1.00  0.00           O  
HETATM   22  C11 UNL     1      -3.589  -1.331   1.515  1.00  0.00           C  
HETATM   23  N6  UNL     1      -4.306  -2.560   1.512  1.00  0.00           N  
HETATM   24  C12 UNL     1      -5.579  -2.718   1.910  1.00  0.00           C  
HETATM   25  N7  UNL     1      -5.917  -4.031   1.762  1.00  0.00           N  
HETATM   26  C13 UNL     1      -4.872  -4.709   1.275  1.00  0.00           C  
HETATM   27  C14 UNL     1      -4.706  -6.038   0.955  1.00  0.00           C  
HETATM   28  N8  UNL     1      -5.747  -7.000   1.115  1.00  0.00           N  
HETATM   29  N9  UNL     1      -3.500  -6.403   0.476  1.00  0.00           N  
HETATM   30  C15 UNL     1      -2.497  -5.506   0.317  1.00  0.00           C  
HETATM   31  N10 UNL     1      -2.684  -4.200   0.639  1.00  0.00           N  
HETATM   32  C16 UNL     1      -3.855  -3.765   1.120  1.00  0.00           C  
HETATM   33  C17 UNL     1      -4.493  -0.131   1.206  1.00  0.00           C  
HETATM   34  O6  UNL     1      -5.107  -0.269  -0.032  1.00  0.00           O  
HETATM   35  C18 UNL     1      -3.395   0.920   1.017  1.00  0.00           C  
HETATM   36  O7  UNL     1      -2.912   1.237   2.267  1.00  0.00           O  
HETATM   37  O8  UNL     1       0.646   3.661  -1.282  1.00  0.00           O  
HETATM   38  P2  UNL     1      -0.786   4.593  -1.389  1.00  0.00           P  
HETATM   39  O9  UNL     1      -0.895   5.505  -0.175  1.00  0.00           O  
HETATM   40  O10 UNL     1      -2.148   3.592  -1.384  1.00  0.00           O  
HETATM   41  O11 UNL     1      -0.790   5.469  -2.826  1.00  0.00           O  
HETATM   42  P3  UNL     1      -0.484   7.100  -2.502  1.00  0.00           P  
HETATM   43  O12 UNL     1       0.998   7.220  -2.187  1.00  0.00           O  
HETATM   44  O13 UNL     1      -0.744   7.945  -3.959  1.00  0.00           O  
HETATM   45  O14 UNL     1      -1.432   7.708  -1.266  1.00  0.00           O  
HETATM   46  P4  UNL     1      -0.602   8.925  -0.447  1.00  0.00           P  
HETATM   47  O15 UNL     1      -0.177   8.417   0.927  1.00  0.00           O  
HETATM   48  O16 UNL     1       0.741   9.372  -1.372  1.00  0.00           O  
HETATM   49  O17 UNL     1      -1.561  10.303  -0.236  1.00  0.00           O  
HETATM   50  C19 UNL     1       4.347   0.264  -1.869  1.00  0.00           C  
HETATM   51  O18 UNL     1       3.560   0.515  -3.000  1.00  0.00           O  
HETATM   52  C20 UNL     1       4.556  -1.254  -1.789  1.00  0.00           C  
HETATM   53  O19 UNL     1       5.636  -1.553  -0.965  1.00  0.00           O  
HETATM   54  H1  UNL     1       3.883  -7.067   2.489  1.00  0.00           H  
HETATM   55  H2  UNL     1       5.625  -7.046   1.959  1.00  0.00           H  
HETATM   56  H3  UNL     1       5.567  -2.313   3.539  1.00  0.00           H  
HETATM   57  H4  UNL     1       2.689  -4.258  -2.041  1.00  0.00           H  
HETATM   58  H5  UNL     1       2.404  -1.629  -1.766  1.00  0.00           H  
HETATM   59  H6  UNL     1       4.308   0.953   0.183  1.00  0.00           H  
HETATM   60  H7  UNL     1       1.739   0.920  -1.512  1.00  0.00           H  
HETATM   61  H8  UNL     1       2.754   2.409  -1.237  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.630   0.510   1.439  1.00  0.00           H  
HETATM   63  H10 UNL     1      -0.351   0.057  -0.324  1.00  0.00           H  
HETATM   64  H11 UNL     1      -2.651   0.182  -0.858  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.136  -1.096   2.523  1.00  0.00           H  
HETATM   66  H13 UNL     1      -6.287  -2.001   2.291  1.00  0.00           H  
HETATM   67  H14 UNL     1      -6.496  -6.911   1.846  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.818  -7.846   0.508  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.519  -5.791  -0.070  1.00  0.00           H  
HETATM   70  H17 UNL     1      -5.169   0.105   2.023  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.968   0.544  -0.617  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.752   1.784   0.432  1.00  0.00           H  
HETATM   73  H20 UNL     1      -3.674   1.387   2.880  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.343   3.195  -2.260  1.00  0.00           H  
HETATM   75  H22 UNL     1      -0.378   7.364  -4.674  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.548   9.159  -0.856  1.00  0.00           H  
HETATM   77  H24 UNL     1      -2.000  10.269   0.659  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.305   0.794  -1.883  1.00  0.00           H  
HETATM   79  H26 UNL     1       3.853  -0.013  -3.778  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.629  -1.697  -2.792  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.288  -0.803  -0.896  1.00  0.00           H  
CONECT    1    2   54   55
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   56
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   57
CONECT   10   11
CONECT   11   12   52   58
CONECT   12   13
CONECT   13   14   50   59
CONECT   14   15   60   61
CONECT   15   16
CONECT   16   17   17   18   37
CONECT   18   19
CONECT   19   20   62   63
CONECT   20   21   35   64
CONECT   21   22
CONECT   22   23   33   65
CONECT   23   24   32
CONECT   24   25   25   66
CONECT   25   26
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   67   68
CONECT   29   30   30
CONECT   30   31   69
CONECT   31   32   32
CONECT   33   34   35   70
CONECT   34   71
CONECT   35   36   72
CONECT   36   73
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   74
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44   75
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48   76
CONECT   49   77
CONECT   50   51   52   78
CONECT   51   79
CONECT   52   53   80
CONECT   53   81
END

HMDB0257992
     RDKit          3D
Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-...
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.7147   -6.5439    2.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -5.1290    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -4.2980    2.9025 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -2.9563    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -2.4535    1.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -3.2391    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -4.5990    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -5.1455   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -4.1451   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -2.9706   -0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -1.6532   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.6909   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    0.5145   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.4314   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    1.6801    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.6989    0.1209 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4469    3.6969    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    1.9250   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.5967    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.0685    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -1.2266    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -1.3308    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -2.5600    1.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789   -2.7177    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -4.0307    1.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -4.7088    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -6.0375    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -7.0001    1.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -6.4029    0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -5.5057    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -4.1998    0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -3.7655    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -0.1309    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.2691   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.9200    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    1.2366    2.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    3.6606   -1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    4.5930   -1.3888 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8946    5.5054   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.5922   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    5.4691   -2.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    7.0997   -2.5019 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9983    7.2195   -2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    7.9454   -3.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    7.7080   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    8.9254   -0.4472 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1770    8.4167    0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    9.3725   -1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   10.3031   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.2639   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    0.5146   -2.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -1.2537   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -1.5531   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -7.0670    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -7.0459    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -2.3130    3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -4.2579   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.6285   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    0.9528    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    0.9202   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.4089   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    0.5098    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.0567   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.1816   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -1.0960    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2866   -2.0014    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -6.9113    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175   -7.8459    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -5.7912   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    0.1054    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.5436   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.7843    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    1.3867    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    3.1948   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    7.3639   -4.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    9.1589   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   10.2693    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    0.7940   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.0131   -3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -1.6973   -2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876   -0.8029   -0.8964 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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  8  9  2  0
  9 10  1  0
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  7  2  1  0
 52 11  1  0
 10  6  1  0
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 32 23  1  0
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  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
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 50 78  1  0
 51 79  1  0
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 53 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
({[({[bis({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonate	Generator
Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphoric acid	Generator

Chemical Formula

C₂₀H₂₈N₁₀O₁₉P₄

Average Molecular Weight

836.39

Monoisotopic Molecular Weight

836.048266714

IUPAC Name

({[({[bis({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

{[(bis{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-53(42,49-52(40,41)48-51(38,39)47-50(35,36)37)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H,40,41)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)

InChI Key

BDMYWEVRWSAETB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside polyphosphates. These are purine ribobucleotides with polyphosphate (with 4 or more phosphate) group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside polyphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.7	ALOGPS
logP	-9.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.6	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	433.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.1 m³·mol⁻¹	ChemAxon
Polarizability	68.04 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
DeepCCS	[M+H]+	235.042	30932474
DeepCCS	[M-H]-	232.647	30932474
DeepCCS	[M-2H]-	265.529	30932474
DeepCCS	[M+Na]+	240.955	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate	NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O	6146.9	Standard polar	33892256
Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate	NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O	3978.6	Standard non polar	33892256
Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate	NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O	7022.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate (HMDB0257992)

MOL for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

3D MOL for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

3D SDF for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

3D-SDF for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

PDB for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

3D PDB for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

SMILES for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

INCHI for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

Structure for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

3D Structure for HMDB0257992 (Bis[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized