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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:14:18 UTC

Update Date

2021-09-26 22:59:16 UTC

HMDB ID

HMDB0248790

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate

Description

Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9h-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate 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


  Mrv1652309112104142D          

 41 44  0  0  0  0            999 V2000
   -4.8879    6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    5.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    4.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    4.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    3.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    2.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    2.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    1.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    0.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    1.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3606    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.5819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0698    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2804   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0248790
     RDKit          3D
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-...
 84 87  0  0  0  0  0  0  0  0999 V2000
   10.1258    0.4045   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516   -0.4328    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -0.6526    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587    0.6947    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752    0.6225    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.0090    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -0.6818    2.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -1.2799    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -1.9633    4.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -1.1889    2.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.6496    3.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5514   -3.1766   -0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -4.1574   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4342   -5.8018    0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -4.8328    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -3.8219    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.6785   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.1800   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.0207    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.5197    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    3.2028    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    3.3895   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971    4.1158   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    5.5809   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    5.9861   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    6.4981   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    7.8643   -2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    2.8707   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.5054    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.0658    0.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    0.1069   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9180    1.4834   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1769    0.2747   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773    0.0667    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563   -1.4232   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0440    0.2384    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1969   -1.8364   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -1.1260   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.7476   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.7375   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -0.1695   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.3675    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -2.0600   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.7081   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -2.9123   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -1.7142   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -3.6675   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8770   -6.1030   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9467   -5.2723    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -4.2443    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485   -3.0801    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -4.3960   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    2.1031   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.1862   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    1.4705    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    2.3763    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    3.6007    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714    3.9219   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    3.7547   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    8.3986   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    7.9831   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197    8.3912   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    3.0430   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 35 37  1  0
 37 38  1  0
 33 39  2  0
 14 40  1  0
 40 41  2  0
 41  6  1  0
 40 10  1  0
 27 22  1  0
 39 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
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 20 62  1  0
 20 63  1  0
 21 64  1  0
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 24 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
M  END


  Mrv1652309112104142D          

 41 44  0  0  0  0            999 V2000
   -4.8879    6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038    5.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    4.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    4.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    3.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    2.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    2.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    1.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    0.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    1.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0103    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.5819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5504   -1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -2.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -3.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
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  9 13  1  0  0  0  0
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  8 16  1  0  0  0  0
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 27 28  1  0  0  0  0
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 34 35  1  0  0  0  0
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 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248790

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC1=NC2=C(NC(=O)N2CCCN(CCCN2CCOCC2)CC2=CC=CC(CC(=O)OC)=C2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)

> <INCHI_KEY>
FEFIBEHSXLKJGI-UHFFFAOYSA-N

> <FORMULA>
C29H43N7O5

> <MOLECULAR_WEIGHT>
569.707

> <EXACT_MASS>
569.332567513

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.836137385814695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[3-({[3-(6-amino-2-butoxy-8-oxo-8,9-dihydro-7H-purin-9-yl)propyl][3-(morpholin-4-yl)propyl]amino}methyl)phenyl]acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.918724797666668

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.14527865646482

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.839516318717278

> <JCHEM_PKA_STRONGEST_BASIC>
8.533297382016594

> <JCHEM_POLAR_SURFACE_AREA>
135.37999999999997

> <JCHEM_REFRACTIVITY>
160.91799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [3-({[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl][3-(morpholin-4-yl)propyl]amino}methyl)phenyl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248790
     RDKit          3D
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-...
 84 87  0  0  0  0  0  0  0  0999 V2000
   10.1258    0.4045   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 84  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      -9.124  11.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.154  10.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.835   9.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.865   7.682   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.546   6.887   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.576   5.347   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.258   4.551   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.287   3.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.636   2.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.954   3.063   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -7.924   4.603   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -9.303   2.319   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -6.345   0.755   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.816   0.565   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.072  -0.784   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -4.163   1.959   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.651   2.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.147   3.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.634   3.996   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.374   2.832   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.886   3.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.894   1.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.406   2.250   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.415   1.086   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.927   1.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.935   0.213   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.431  -1.242   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.919  -1.533   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.910  -0.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.130   1.377   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.878   0.213   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.390   0.504   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.398  -0.660   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.894  -2.115   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.382  -2.406   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.374  -1.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.878  -3.861   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.886  -5.026   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.398  -4.735   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.382  -6.481   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.390  -7.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0248790
HETATM    1  C1  UNL     1      10.126   0.405  -1.187  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.752  -0.433   0.035  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.240  -0.653   0.065  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.559   0.695   0.137  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.175   0.623   0.155  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.379  -0.009   1.085  1.00  0.00           C  
HETATM    7  N1  UNL     1       5.820  -0.682   2.161  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.998  -1.280   3.036  1.00  0.00           C  
HETATM    9  N2  UNL     1       5.539  -1.963   4.140  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.641  -1.189   2.803  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.586  -1.650   3.453  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.471  -1.275   2.797  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.274  -1.543   3.138  1.00  0.00           O  
HETATM   14  N4  UNL     1       1.782  -0.567   1.714  1.00  0.00           N  
HETATM   15  C9  UNL     1       0.941   0.046   0.709  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.670  -0.884  -0.427  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.176  -0.170  -1.456  1.00  0.00           C  
HETATM   18  N5  UNL     1      -1.426   0.295  -1.021  1.00  0.00           N  
HETATM   19  C12 UNL     1      -2.442  -0.596  -0.688  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.014  -1.393  -1.839  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.101  -2.291  -1.237  1.00  0.00           C  
HETATM   22  N6  UNL     1      -3.551  -3.177  -0.235  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.673  -4.157  -0.826  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.336  -5.279   0.114  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.434  -5.802   0.758  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.110  -4.833   1.466  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.652  -3.822   0.444  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.561   1.678  -0.801  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.862   2.180  -0.368  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.357   2.021   0.906  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.583   2.520   1.287  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.362   3.203   0.390  1.00  0.00           C  
HETATM   33  C24 UNL     1      -4.909   3.389  -0.901  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.697   4.116  -1.904  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.466   5.581  -1.831  1.00  0.00           C  
HETATM   36  O4  UNL     1      -4.660   5.986  -0.934  1.00  0.00           O  
HETATM   37  O5  UNL     1      -6.073   6.498  -2.674  1.00  0.00           O  
HETATM   38  C27 UNL     1      -5.774   7.864  -2.507  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.661   2.871  -1.256  1.00  0.00           C  
HETATM   40  C29 UNL     1       3.139  -0.505   1.706  1.00  0.00           C  
HETATM   41  N7  UNL     1       4.032   0.066   0.878  1.00  0.00           N  
HETATM   42  H1  UNL     1       9.462   0.107  -2.027  1.00  0.00           H  
HETATM   43  H2  UNL     1       9.918   1.483  -0.999  1.00  0.00           H  
HETATM   44  H3  UNL     1      11.177   0.275  -1.486  1.00  0.00           H  
HETATM   45  H4  UNL     1      10.077   0.067   0.965  1.00  0.00           H  
HETATM   46  H5  UNL     1      10.256  -1.423  -0.127  1.00  0.00           H  
HETATM   47  H6  UNL     1       8.007  -1.290   0.949  1.00  0.00           H  
HETATM   48  H7  UNL     1       7.945  -1.231  -0.822  1.00  0.00           H  
HETATM   49  H8  UNL     1       7.939   1.281   0.982  1.00  0.00           H  
HETATM   50  H9  UNL     1       7.848   1.221  -0.818  1.00  0.00           H  
HETATM   51  H10 UNL     1       4.993  -2.158   4.996  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.537  -2.299   4.121  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.603  -2.207   4.323  1.00  0.00           H  
HETATM   54  H13 UNL     1      -0.044   0.238   1.198  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.344   0.990   0.323  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.197  -1.836  -0.093  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.632  -1.126  -0.964  1.00  0.00           H  
HETATM   58  H17 UNL     1       0.439   0.748  -1.729  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.195  -0.737  -2.419  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.312  -0.170  -0.150  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.035  -1.367   0.030  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.292  -2.060  -2.315  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.546  -0.708  -2.530  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.461  -2.912  -2.094  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.944  -1.714  -0.850  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.698  -3.667  -1.089  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.122  -4.568  -1.760  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.877  -6.103  -0.486  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.535  -4.953   0.826  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.947  -5.272   2.003  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.415  -4.244   2.124  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.249  -3.080   1.000  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.315  -4.396  -0.228  1.00  0.00           H  
HETATM   74  H33 UNL     1      -0.808   2.103  -0.068  1.00  0.00           H  
HETATM   75  H34 UNL     1      -1.230   2.186  -1.770  1.00  0.00           H  
HETATM   76  H35 UNL     1      -2.721   1.471   1.621  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.933   2.376   2.284  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.328   3.601   0.683  1.00  0.00           H  
HETATM   79  H38 UNL     1      -6.771   3.922  -1.716  1.00  0.00           H  
HETATM   80  H39 UNL     1      -5.437   3.755  -2.923  1.00  0.00           H  
HETATM   81  H40 UNL     1      -5.580   8.399  -3.475  1.00  0.00           H  
HETATM   82  H41 UNL     1      -4.854   7.983  -1.899  1.00  0.00           H  
HETATM   83  H42 UNL     1      -6.620   8.391  -2.025  1.00  0.00           H  
HETATM   84  H43 UNL     1      -3.350   3.043  -2.282  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6
CONECT    6    7    7   41
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   51   52
CONECT   10   11   40
CONECT   11   12   53
CONECT   12   13   13   14
CONECT   14   15   40
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   28
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   27
CONECT   23   24   66   67
CONECT   24   25   68   69
CONECT   25   26
CONECT   26   27   70   71
CONECT   27   72   73
CONECT   28   29   74   75
CONECT   29   30   30   39
CONECT   30   31   76
CONECT   31   32   32   77
CONECT   32   33   78
CONECT   33   34   39   39
CONECT   34   35   79   80
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   81   82   83
CONECT   39   84
CONECT   40   41   41
END

HMDB0248790
     RDKit          3D
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-...
 84 87  0  0  0  0  0  0  0  0999 V2000
   10.1258    0.4045   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516   -0.4328    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -0.6526    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587    0.6947    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752    0.6225    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.0090    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -0.6818    2.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -1.2799    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -1.9633    4.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -1.1889    2.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.6496    3.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -1.2747    2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -1.5430    3.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.5666    1.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.0457    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.8835   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.1696   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.2948   -1.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -0.5955   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.3931   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -2.2913   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -3.1766   -0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -4.1574   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -5.2792    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342   -5.8018    0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -4.8328    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -3.8219    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.6785   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.1800   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    2.0207    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.5197    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    3.2028    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    3.3895   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971    4.1158   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    5.5809   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    5.9861   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    6.4981   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    7.8643   -2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    2.8707   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.5054    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.0658    0.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    0.1069   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9180    1.4834   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1769    0.2747   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773    0.0667    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2563   -1.4232   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067   -1.2898    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -1.2308   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    1.2808    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484    1.2209   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -2.1583    4.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -2.2988    4.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -2.2072    4.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.2384    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.9904    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -1.8364   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -1.1260   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.7476   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.7375   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -0.1695   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.3675    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -2.0600   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.7081   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -2.9123   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -1.7142   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -3.6675   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -4.5681   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -6.1030   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -4.9529    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -5.2723    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -4.2443    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485   -3.0801    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -4.3960   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    2.1031   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.1862   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    1.4705    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    2.3763    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    3.6007    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714    3.9219   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    3.7547   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    8.3986   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    7.9831   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197    8.3912   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    3.0430   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 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  1  0
 25 26  1  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 33 39  2  0
 14 40  1  0
 40 41  2  0
 41  6  1  0
 40 10  1  0
 27 22  1  0
 39 29  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetic acid	Generator

Chemical Formula

C₂₉H₄₃N₇O₅

Average Molecular Weight

569.707

Monoisotopic Molecular Weight

569.332567513

IUPAC Name

methyl 2-[3-({[3-(6-amino-2-butoxy-8-oxo-8,9-dihydro-7H-purin-9-yl)propyl][3-(morpholin-4-yl)propyl]amino}methyl)phenyl]acetate

Traditional Name

methyl [3-({[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl][3-(morpholin-4-yl)propyl]amino}methyl)phenyl]acetate

CAS Registry Number

Not Available

SMILES

CCCCOC1=NC2=C(NC(=O)N2CCCN(CCCN2CCOCC2)CC2=CC=CC(CC(=O)OC)=C2)C(N)=N1

InChI Identifier

InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)

InChI Key

FEFIBEHSXLKJGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purinones

Alternative Parents

Substituents

6-aminopurine
Purinone
Benzylamine
Phenylmethylamine
Alkyl aryl ether
Aminopyrimidine
Aralkylamine
Morpholine
N-substituted imidazole
Monocyclic benzene moiety
Oxazinane
Pyrimidine
Benzenoid
Imidolactam
Imidazole
Azole
Heteroaromatic compound
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Urea
Oxacycle
Ether
Dialkyl ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
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	2.95	ALOGPS
logP	2.92	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.38 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	160.92 m³·mol⁻¹	ChemAxon
Polarizability	62.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.255	30932474
DeepCCS	[M-H]-	223.86	30932474
DeepCCS	[M-2H]-	256.742	30932474
DeepCCS	[M+Na]+	232.168	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate	CCCCOC1=NC2=C(NC(=O)N2CCCN(CCCN2CCOCC2)CC2=CC=CC(CC(=O)OC)=C2)C(N)=N1	4383.8	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate	CCCCOC1=NC2=C(NC(=O)N2CCCN(CCCN2CCOCC2)CC2=CC=CC(CC(=O)OC)=C2)C(N)=N1	4491.1	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate	CCCCOC1=NC2=C(NC(=O)N2CCCN(CCCN2CCOCC2)CC2=CC=CC(CC(=O)OC)=C2)C(N)=N1	4783.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TMS,isomer #1	CCCCOC1=NC(N[Si](C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4462.8	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TMS,isomer #1	CCCCOC1=NC(N[Si](C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4382.8	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TMS,isomer #1	CCCCOC1=NC(N[Si](C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	6605.2	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TMS,isomer #2	CCCCOC1=NC(N)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	4403.0	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TMS,isomer #2	CCCCOC1=NC(N)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	4204.2	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TMS,isomer #2	CCCCOC1=NC(N)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	6879.5	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4335.0	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4419.0	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	6031.6	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TMS,isomer #2	CCCCOC1=NC(N[Si](C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	4450.1	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TMS,isomer #2	CCCCOC1=NC(N[Si](C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	4271.9	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TMS,isomer #2	CCCCOC1=NC(N[Si](C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	6064.2	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,3TMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	4410.1	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,3TMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	4319.7	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,3TMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C	5593.6	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TBDMS,isomer #1	CCCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4579.0	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TBDMS,isomer #1	CCCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4525.2	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TBDMS,isomer #1	CCCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	6559.1	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TBDMS,isomer #2	CCCCOC1=NC(N)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C(C)(C)C	4547.9	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TBDMS,isomer #2	CCCCOC1=NC(N)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C(C)(C)C	4348.3	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,1TBDMS,isomer #2	CCCCOC1=NC(N)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C(C)(C)C	6792.3	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TBDMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4598.4	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TBDMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	4707.4	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TBDMS,isomer #1	CCCCOC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C(=O)N(CCCN(CCCN3CCOCC3)CC3=CC=CC(CC(=O)OC)=C3)C2=N1	5964.7	Standard polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TBDMS,isomer #2	CCCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C(C)(C)C	4727.2	Semi standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TBDMS,isomer #2	CCCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C(C)(C)C	4577.6	Standard non polar	33892256
Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate,2TBDMS,isomer #2	CCCCOC1=NC(N[Si](C)(C)C(C)(C)C)=C2C(=N1)N(CCCN(CCCN1CCOCC1)CC1=CC=CC(CC(=O)OC)=C1)C(=O)N2[Si](C)(C)C(C)(C)C	5986.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate 10V, Positive-QTOF	splash10-00di-0000090000-9d48583047734547b66b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate 20V, Positive-QTOF	splash10-0h50-0220390000-5028afc9e030d6b564d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate 40V, Positive-QTOF	splash10-0w29-0539440000-1c89fcfcdd6ee67cdc9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate 10V, Negative-QTOF	splash10-014i-1010090000-44f542afed5d81974c60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate 20V, Negative-QTOF	splash10-014l-4000490000-76fd3d44f3906b5e6f52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate 40V, Negative-QTOF	splash10-001i-2825910000-da49c3909c4b103ffd35	2021-10-12	Wishart Lab	View Spectrum

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

9766990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11592228

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 Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate (HMDB0248790)

MOL for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

3D MOL for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

3D SDF for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

3D-SDF for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

PDB for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

3D PDB for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

SMILES for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

INCHI for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

Structure for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

3D Structure for HMDB0248790 (Methyl 2-(3-(((3-(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)propyl)(3-morpholinopropyl)amino)methyl)phenyl)acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra