Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:46 UTC

Update Date

2021-09-26 23:00:11 UTC

HMDB ID

HMDB0249384

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Brincidofovir

Description

[3-(hexadecyloxy)propoxy]({[1-hydroxy-3-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)propan-2-yl]oxy}methyl)phosphinic acid belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on [3-(hexadecyloxy)propoxy]({[1-hydroxy-3-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)propan-2-yl]oxy}methyl)phosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Brincidofovir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Brincidofovir 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


  Mrv1652309112105542D          

 38 38  0  0  0  0            999 V2000
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7361  -16.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5611  -15.3730    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 15 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  2  0  0  0  0
 22 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
 29 30  2  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
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END

HMDB0249384
     RDKit          3D
Brincidofovir
 90 90  0  0  0  0  0  0  0  0999 V2000
  -12.3672   -0.7110    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3759    0.5102   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0394    1.2404   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9430    0.3194   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5811    0.9327   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294    1.3760    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0635    0.2836    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2266   -0.8911    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -0.7907    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -0.0386   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.1259   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.4328    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.3163    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.1060    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -1.0951    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -2.5355    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -2.7409    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -2.1208   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -2.4326   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -1.9372    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -0.5642    0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -0.1501    2.1995 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4130   -0.2959    3.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987   -1.2882    2.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    1.5169    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    1.8175    1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    1.6599    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202    2.9399    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    3.5307    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834    0.6900    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690    0.4339   -0.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161    1.0956   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1484    0.7806   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961   -0.2371   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.5658   -4.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   -0.8851   -2.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585   -0.5527   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681   -1.2239   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2992   -0.7400    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3142   -1.6546   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5394   -0.6224    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2064    1.1788   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5495    0.1989   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8798    1.5339    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0914    2.1509   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0074   -0.5925   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1587    0.0158   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    0.2339   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6132    1.8375   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    1.9836    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9539    2.1177    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -0.0551    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7871    0.7124    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -1.3895    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -1.7138    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -1.8630    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -0.3684    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -0.5237   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    1.0163   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    0.5135   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -1.1773   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.0512    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.5093    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.8627   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.7133    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -1.6985    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.6293   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.7094    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.4900   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.9902   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.0738    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.4382   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -1.0318   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -3.5356   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -2.0223   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.4976    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -2.2018    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -2.1164    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    2.2174    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    1.8001    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    1.2005    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478    2.6922   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    3.6847   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999    3.9978    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -0.3078    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    1.0562    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0469    1.8866   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    1.3434   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.1029   -5.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -1.5922   -4.6144 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  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  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 31  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
M  END


  Mrv1652309112105542D          

 38 38  0  0  0  0            999 V2000
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7361  -16.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5611  -15.3730    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 15 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  2  0  0  0  0
 22 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
 29 30  2  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
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249384

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOCCCOP(O)(=O)COC(CO)CN1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)

> <INCHI_KEY>
WXJFKKQWPMNTIM-UHFFFAOYSA-N

> <FORMULA>
C27H52N3O7P

> <MOLECULAR_WEIGHT>
561.701

> <EXACT_MASS>
561.354288024

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.00537690746798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)[3-(hexadecyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.8514804033467347

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.634953376942331

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0650892557392044

> <JCHEM_PKA_STRONGEST_BASIC>
1.7523986924908297

> <JCHEM_POLAR_SURFACE_AREA>
143.91

> <JCHEM_REFRACTIVITY>
149.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(3-(hexadecyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249384
     RDKit          3D
Brincidofovir
 90 90  0  0  0  0  0  0  0  0999 V2000
  -12.3672   -0.7110    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3759    0.5102   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0394    1.2404   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9430    0.3194   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5811    0.9327   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294    1.3760    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0635    0.2836    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2266   -0.8911    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -0.7907    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -0.0386   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.1259   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.4328    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.3163    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.1060    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -1.0951    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -2.5355    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -2.7409    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -2.1208   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -2.4326   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -1.9372    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -0.5642    0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -0.1501    2.1995 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4130   -0.2959    3.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987   -1.2882    2.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    1.5169    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    1.8175    1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    1.6599    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202    2.9399    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    3.5307    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834    0.6900    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690    0.4339   -0.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161    1.0956   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1484    0.7806   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961   -0.2371   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.5658   -4.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   -0.8851   -2.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585   -0.5527   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681   -1.2239   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2992   -0.7400    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3142   -1.6546   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5394   -0.6224    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2064    1.1788   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5495    0.1989   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8798    1.5339    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0914    2.1509   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0074   -0.5925   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1587    0.0158   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    0.2339   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6132    1.8375   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    1.9836    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9539    2.1177    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -0.0551    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7871    0.7124    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -1.3895    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -1.7138    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -1.8630    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -0.3684    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -0.5237   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    1.0163   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    0.5135   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -1.1773   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.0512    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.5093    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.8627   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.7133    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -1.6985    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.6293   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.7094    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.4900   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.9902   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.0738    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.4382   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -1.0318   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -3.5356   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -2.0223   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.4976    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -2.2018    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -2.1164    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    2.2174    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    1.8001    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    1.2005    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478    2.6922   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    3.6847   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999    3.9978    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -0.3078    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    1.0562    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0469    1.8866   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    1.3434   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.1029   -5.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -1.5922   -4.6144 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  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  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 31  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  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      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -29.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339 -29.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -29.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -29.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -29.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      34.676 -29.260   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343 -29.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677 -30.030   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      40.010 -29.260   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      41.344 -30.030   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      40.574 -31.364   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      42.678 -30.800   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      44.011 -30.030   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      45.345 -30.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      48.012 -30.800   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.680 -30.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.680 -32.340   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      49.346 -33.110   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      48.012 -32.340   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      46.679 -33.110   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      52.013 -33.110   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      45.345 -32.340   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      44.011 -33.110   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      42.114 -28.696   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   31                                                            
CONECT   36   26   37                                                       
CONECT   37   36                                                            
CONECT   38   22                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0249384
HETATM    1  C1  UNL     1     -12.367  -0.711   0.197  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.376   0.510  -0.683  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.039   1.240  -0.623  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.943   0.319  -1.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.581   0.933  -1.078  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.129   1.376   0.281  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.063   0.284   1.274  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.227  -0.891   0.986  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.776  -0.791   0.798  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.198  -0.039  -0.330  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.663  -0.126  -0.347  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.022   0.433   0.875  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.509   0.316   0.758  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.066  -1.106   0.609  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.461  -1.095   0.520  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.883  -2.536   0.370  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.229  -2.741   0.292  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.879  -2.121  -0.763  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.376  -2.433  -0.723  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.983  -1.937   0.573  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.854  -0.564   0.720  1.00  0.00           O  
HETATM   22  P1  UNL     1       5.542  -0.150   2.199  1.00  0.00           P  
HETATM   23  O3  UNL     1       4.413  -0.296   3.241  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.699  -1.288   2.640  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.138   1.517   2.324  1.00  0.00           C  
HETATM   26  O5  UNL     1       7.379   1.818   1.938  1.00  0.00           O  
HETATM   27  C21 UNL     1       7.837   1.660   0.687  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.320   2.940   0.032  1.00  0.00           C  
HETATM   29  O6  UNL     1       9.344   3.531   0.770  1.00  0.00           O  
HETATM   30  C23 UNL     1       8.983   0.690   0.678  1.00  0.00           C  
HETATM   31  N1  UNL     1       9.569   0.434  -0.599  1.00  0.00           N  
HETATM   32  C24 UNL     1      10.616   1.096  -1.117  1.00  0.00           C  
HETATM   33  C25 UNL     1      11.148   0.781  -2.375  1.00  0.00           C  
HETATM   34  C26 UNL     1      10.596  -0.237  -3.123  1.00  0.00           C  
HETATM   35  N2  UNL     1      11.127  -0.566  -4.397  1.00  0.00           N  
HETATM   36  N3  UNL     1       9.548  -0.885  -2.582  1.00  0.00           N  
HETATM   37  C27 UNL     1       9.059  -0.553  -1.360  1.00  0.00           C  
HETATM   38  O7  UNL     1       8.068  -1.224  -0.939  1.00  0.00           O  
HETATM   39  H1  UNL     1     -13.299  -0.740   0.786  1.00  0.00           H  
HETATM   40  H2  UNL     1     -12.314  -1.655  -0.382  1.00  0.00           H  
HETATM   41  H3  UNL     1     -11.539  -0.622   0.942  1.00  0.00           H  
HETATM   42  H4  UNL     1     -13.206   1.179  -0.387  1.00  0.00           H  
HETATM   43  H5  UNL     1     -12.550   0.199  -1.739  1.00  0.00           H  
HETATM   44  H6  UNL     1     -10.880   1.534   0.441  1.00  0.00           H  
HETATM   45  H7  UNL     1     -11.091   2.151  -1.245  1.00  0.00           H  
HETATM   46  H8  UNL     1     -10.007  -0.593  -0.462  1.00  0.00           H  
HETATM   47  H9  UNL     1     -10.159   0.016  -2.145  1.00  0.00           H  
HETATM   48  H10 UNL     1      -7.871   0.234  -1.552  1.00  0.00           H  
HETATM   49  H11 UNL     1      -8.613   1.837  -1.738  1.00  0.00           H  
HETATM   50  H12 UNL     1      -7.230   1.984   0.215  1.00  0.00           H  
HETATM   51  H13 UNL     1      -8.954   2.118   0.618  1.00  0.00           H  
HETATM   52  H14 UNL     1      -9.139  -0.055   1.453  1.00  0.00           H  
HETATM   53  H15 UNL     1      -7.787   0.712   2.305  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.667  -1.389   0.035  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.397  -1.714   1.765  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.393  -1.863   0.685  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.281  -0.368   1.741  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.495  -0.524  -1.309  1.00  0.00           H  
HETATM   59  H21 UNL     1      -5.457   1.016  -0.428  1.00  0.00           H  
HETATM   60  H22 UNL     1      -3.362   0.513  -1.216  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.417  -1.177  -0.543  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.370  -0.051   1.813  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.275   1.509   0.957  1.00  0.00           H  
HETATM   64  H26 UNL     1      -1.212   0.863  -0.163  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.052   0.713   1.681  1.00  0.00           H  
HETATM   66  H28 UNL     1      -1.334  -1.698   1.529  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.446  -1.629  -0.270  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.928  -0.709   1.440  1.00  0.00           H  
HETATM   69  H31 UNL     1       0.712  -0.490  -0.356  1.00  0.00           H  
HETATM   70  H32 UNL     1       0.333  -2.990  -0.494  1.00  0.00           H  
HETATM   71  H33 UNL     1       0.505  -3.074   1.265  1.00  0.00           H  
HETATM   72  H34 UNL     1       2.522  -2.438  -1.760  1.00  0.00           H  
HETATM   73  H35 UNL     1       2.712  -1.032  -0.665  1.00  0.00           H  
HETATM   74  H36 UNL     1       4.466  -3.536  -0.760  1.00  0.00           H  
HETATM   75  H37 UNL     1       4.888  -2.022  -1.601  1.00  0.00           H  
HETATM   76  H38 UNL     1       4.461  -2.498   1.379  1.00  0.00           H  
HETATM   77  H39 UNL     1       6.051  -2.202   0.603  1.00  0.00           H  
HETATM   78  H40 UNL     1       6.211  -2.116   2.904  1.00  0.00           H  
HETATM   79  H41 UNL     1       5.342   2.217   1.904  1.00  0.00           H  
HETATM   80  H42 UNL     1       6.083   1.800   3.430  1.00  0.00           H  
HETATM   81  H43 UNL     1       7.016   1.201   0.061  1.00  0.00           H  
HETATM   82  H44 UNL     1       8.748   2.692  -0.965  1.00  0.00           H  
HETATM   83  H45 UNL     1       7.542   3.685  -0.105  1.00  0.00           H  
HETATM   84  H46 UNL     1      10.000   3.998   0.225  1.00  0.00           H  
HETATM   85  H47 UNL     1       8.708  -0.308   1.104  1.00  0.00           H  
HETATM   86  H48 UNL     1       9.784   1.056   1.392  1.00  0.00           H  
HETATM   87  H49 UNL     1      11.047   1.887  -0.523  1.00  0.00           H  
HETATM   88  H50 UNL     1      11.985   1.343  -2.740  1.00  0.00           H  
HETATM   89  H51 UNL     1      11.370   0.103  -5.143  1.00  0.00           H  
HETATM   90  H52 UNL     1      11.293  -1.592  -4.614  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18
CONECT   18   19   72   73
CONECT   19   20   74   75
CONECT   20   21   76   77
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   78
CONECT   25   26   79   80
CONECT   26   27
CONECT   27   28   30   81
CONECT   28   29   82   83
CONECT   29   84
CONECT   30   31   85   86
CONECT   31   32   37
CONECT   32   33   33   87
CONECT   33   34   88
CONECT   34   35   36   36
CONECT   35   89   90
CONECT   36   37
CONECT   37   38   38
END

HMDB0249384
     RDKit          3D
Brincidofovir
 90 90  0  0  0  0  0  0  0  0999 V2000
  -12.3672   -0.7110    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3759    0.5102   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0394    1.2404   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9430    0.3194   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5811    0.9327   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294    1.3760    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0635    0.2836    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2266   -0.8911    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -0.7907    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -0.0386   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.1259   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.4328    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.3163    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.1060    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -1.0951    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -2.5355    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -2.7409    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -2.1208   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -2.4326   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -1.9372    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -0.5642    0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -0.1501    2.1995 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4130   -0.2959    3.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987   -1.2882    2.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    1.5169    2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    1.8175    1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    1.6599    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202    2.9399    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    3.5307    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834    0.6900    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690    0.4339   -0.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161    1.0956   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1484    0.7806   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961   -0.2371   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.5658   -4.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   -0.8851   -2.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585   -0.5527   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681   -1.2239   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2992   -0.7400    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3142   -1.6546   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5394   -0.6224    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2064    1.1788   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5495    0.1989   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8798    1.5339    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0914    2.1509   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0074   -0.5925   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1587    0.0158   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712    0.2339   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6132    1.8375   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    1.9836    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9539    2.1177    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1392   -0.0551    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7871    0.7124    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6673   -1.3895    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -1.7138    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -1.8630    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -0.3684    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -0.5237   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    1.0163   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    0.5135   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -1.1773   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.0512    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    1.5093    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.8627   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.7133    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -1.6985    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.6293   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.7094    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.4900   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.9902   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.0738    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.4382   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -1.0318   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -3.5356   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -2.0223   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.4976    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -2.2018    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -2.1164    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    2.2174    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    1.8001    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    1.2005    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478    2.6922   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415    3.6847   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999    3.9978    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -0.3078    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    1.0562    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0469    1.8866   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854    1.3434   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.1029   -5.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -1.5922   -4.6144 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  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  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 31  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3-(Hexadecyloxy)propoxy]({[1-hydroxy-3-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)propan-2-yl]oxy}methyl)phosphinate	Generator

Chemical Formula

C₂₇H₅₂N₃O₇P

Average Molecular Weight

561.701

Monoisotopic Molecular Weight

561.354288024

IUPAC Name

({[1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)[3-(hexadecyloxy)propoxy]phosphinic acid

Traditional Name

{[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(3-(hexadecyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCCCOP(O)(=O)COC(CO)CN1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)

InChI Key

WXJFKKQWPMNTIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Aminopyrimidine
Pyrimidone
Hydropyrimidine
Phosphonic acid ester
Imidolactam
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Dialkyl ether
Ether
Azacycle
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Alcohol
Organic nitrogen compound
Primary alcohol
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.4	ALOGPS
logP	3.85	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	1.07	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.91 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	149.9 m³·mol⁻¹	ChemAxon
Polarizability	65.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	243.24	30932474
DeepCCS	[M-H]-	239.221	30932474
DeepCCS	[M-2H]-	275.764	30932474
DeepCCS	[M+Na]+	252.055	30932474
AllCCS	[M+H]+	237.3	32859911
AllCCS	[M+H-H2O]+	236.3	32859911
AllCCS	[M+NH4]+	238.3	32859911
AllCCS	[M+Na]+	238.6	32859911
AllCCS	[M-H]-	232.7	32859911
AllCCS	[M+Na-2H]-	236.3	32859911
AllCCS	[M+HCOO]-	240.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brincidofovir	CCCCCCCCCCCCCCCCOCCCOP(O)(=O)COC(CO)CN1C=CC(N)=NC1=O	5126.9	Standard polar	33892256
Brincidofovir	CCCCCCCCCCCCCCCCOCCCOP(O)(=O)COC(CO)CN1C=CC(N)=NC1=O	3898.6	Standard non polar	33892256
Brincidofovir	CCCCCCCCCCCCCCCCOCCCOP(O)(=O)COC(CO)CN1C=CC(N)=NC1=O	4478.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brincidofovir,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N)=NC1=O)O[Si](C)(C)C	4291.4	Semi standard non polar	33892256
Brincidofovir,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N)=NC1=O)O[Si](C)(C)C	3917.5	Standard non polar	33892256
Brincidofovir,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N)=NC1=O)O[Si](C)(C)C	6021.8	Standard polar	33892256
Brincidofovir,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C)CN1C=CC(N[Si](C)(C)C)=NC1=O	4412.9	Semi standard non polar	33892256
Brincidofovir,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C)CN1C=CC(N[Si](C)(C)C)=NC1=O	4000.2	Standard non polar	33892256
Brincidofovir,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C)CN1C=CC(N[Si](C)(C)C)=NC1=O	5897.0	Standard polar	33892256
Brincidofovir,2TMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	4435.1	Semi standard non polar	33892256
Brincidofovir,2TMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	4073.1	Standard non polar	33892256
Brincidofovir,2TMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	5446.1	Standard polar	33892256
Brincidofovir,2TMS,isomer #4	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	4418.2	Semi standard non polar	33892256
Brincidofovir,2TMS,isomer #4	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	4047.7	Standard non polar	33892256
Brincidofovir,2TMS,isomer #4	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	5716.2	Standard polar	33892256
Brincidofovir,3TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	4358.7	Semi standard non polar	33892256
Brincidofovir,3TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	3979.1	Standard non polar	33892256
Brincidofovir,3TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	5172.7	Standard polar	33892256
Brincidofovir,3TMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	4297.0	Semi standard non polar	33892256
Brincidofovir,3TMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3947.0	Standard non polar	33892256
Brincidofovir,3TMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	5358.4	Standard polar	33892256
Brincidofovir,3TMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	4339.0	Semi standard non polar	33892256
Brincidofovir,3TMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	3993.2	Standard non polar	33892256
Brincidofovir,3TMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	4968.7	Standard polar	33892256
Brincidofovir,4TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	4290.2	Semi standard non polar	33892256
Brincidofovir,4TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	3894.4	Standard non polar	33892256
Brincidofovir,4TMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C)CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O)O[Si](C)(C)C	4685.5	Standard polar	33892256
Brincidofovir,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C(C)(C)C)CN1C=CC(N)=NC1=O)O[Si](C)(C)C(C)(C)C	4788.9	Semi standard non polar	33892256
Brincidofovir,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C(C)(C)C)CN1C=CC(N)=NC1=O)O[Si](C)(C)C(C)(C)C	4187.6	Standard non polar	33892256
Brincidofovir,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO[Si](C)(C)C(C)(C)C)CN1C=CC(N)=NC1=O)O[Si](C)(C)C(C)(C)C	5949.7	Standard polar	33892256
Brincidofovir,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C(C)(C)C)CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O	4909.9	Semi standard non polar	33892256
Brincidofovir,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C(C)(C)C)CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O	4278.8	Standard non polar	33892256
Brincidofovir,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO[Si](C)(C)C(C)(C)C)CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O	5795.6	Standard polar	33892256
Brincidofovir,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O)O[Si](C)(C)C(C)(C)C	4885.1	Semi standard non polar	33892256
Brincidofovir,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O)O[Si](C)(C)C(C)(C)C	4297.6	Standard non polar	33892256
Brincidofovir,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CO)CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O)O[Si](C)(C)C(C)(C)C	5431.6	Standard polar	33892256
Brincidofovir,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4891.3	Semi standard non polar	33892256
Brincidofovir,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4310.1	Standard non polar	33892256
Brincidofovir,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	5610.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Brincidofovir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brincidofovir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brincidofovir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brincidofovir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brincidofovir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brincidofovir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brincidofovir 10V, Positive-QTOF	splash10-03di-0003090000-34596ab401d0f11b7a5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brincidofovir 20V, Positive-QTOF	splash10-03k9-1918040000-0707781c1f56316032dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brincidofovir 40V, Positive-QTOF	splash10-08fu-9500000000-b7f2ce349741358fc8af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brincidofovir 10V, Negative-QTOF	splash10-03di-0002090000-7b3fb1d86420888707e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brincidofovir 20V, Negative-QTOF	splash10-03fu-8912030000-5b4f156502757c926e4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brincidofovir 40V, Negative-QTOF	splash10-0296-9200000000-9de1714b591a35b7a4a9	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

57511776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56674991

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 Brincidofovir (HMDB0249384)

MOL for HMDB0249384 (Brincidofovir)

3D MOL for HMDB0249384 (Brincidofovir)

3D SDF for HMDB0249384 (Brincidofovir)

3D-SDF for HMDB0249384 (Brincidofovir)

PDB for HMDB0249384 (Brincidofovir)

3D PDB for HMDB0249384 (Brincidofovir)

SMILES for HMDB0249384 (Brincidofovir)

INCHI for HMDB0249384 (Brincidofovir)

Structure for HMDB0249384 (Brincidofovir)

3D Structure for HMDB0249384 (Brincidofovir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra