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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:20:11 UTC

Update Date

2021-09-26 22:59:21 UTC

HMDB ID

HMDB0248852

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Balapiravir

Description

[2-azido-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on [2-azido-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Balapiravir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Balapiravir 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


  Mrv1652309112104202D          

 35 36  0  0  0  0            999 V2000
    1.8640   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -2.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -3.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -4.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -6.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -5.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -4.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -4.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -3.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -3.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -4.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0632   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -5.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -2.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485   -1.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -1.2284    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8021   -0.5610    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 10 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
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  2  0  0  0  0
M  CHG  2  34   1  35  -1
M  END

HMDB0248852
     RDKit          3D
Balapiravir
 65 66  0  0  0  0  0  0  0  0999 V2000
    5.5083    0.8286   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.4575   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.3583   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -0.3815   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.6414    0.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.8822   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.6510   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.0696    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -0.7226    1.8392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.1664    2.6908 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5834    1.2175    3.3346 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.0673   -2.0539    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -1.6450    1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.4000    3.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -0.6204    3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.4412    4.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -1.0590    5.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.8517    7.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.8392    5.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -2.0059    4.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -2.7469    3.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.5131    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -0.8919   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -0.3479   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    0.5666   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -0.7919   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -0.6516   -3.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -2.2633   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.1097    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.7092   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    2.0266   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.7619    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    2.6199   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.4963   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    4.0958   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    1.0242   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    1.6952   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -0.0419   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3849   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.0791   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -1.4167   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.1250   -3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6740   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.9200   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -2.4715    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.1643    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.1985    5.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.4428    7.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.1142    7.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    0.2986    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591   -0.2665   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7582    0.3116   -4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -1.4606   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -2.8107   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -2.7319   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -2.3770   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    0.8266    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    2.1028   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.6783   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0901    4.3392   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 29  8  1  0
 20 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  7 43  1  0
  7 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 22 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  2  10   1  11  -1
M  END


  Mrv1652309112104202D          

 35 36  0  0  0  0            999 V2000
    1.8640   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -2.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4364   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -3.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -4.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6715   -6.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3744   -4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8884   -4.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -3.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2233   -5.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2233   -1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2870   -1.2284    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8021   -0.5610    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 10 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
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  2  0  0  0  0
M  CHG  2  34   1  35  -1
M  END
> <DATABASE_ID>
HMDB0248852

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OCC1(OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)

> <INCHI_KEY>
VKXWOLCNTHXCLF-UHFFFAOYSA-N

> <FORMULA>
C21H30N6O8

> <MOLECULAR_WEIGHT>
494.505

> <EXACT_MASS>
494.21251195

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.47416142490806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.8870857119999997

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.217017671409696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23091823431889325

> <JCHEM_POLAR_SURFACE_AREA>
176.25

> <JCHEM_REFRACTIVITY>
117.3633

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248852
     RDKit          3D
Balapiravir
 65 66  0  0  0  0  0  0  0  0999 V2000
    5.5083    0.8286   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.4575   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.3583   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -0.3815   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.6414    0.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.8822   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.6510   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.0696    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -0.7226    1.8392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.1664    2.6908 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5834    1.2175    3.3346 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.0673   -2.0539    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -1.6450    1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.4000    3.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -0.6204    3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.4412    4.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -1.0590    5.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.8517    7.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.8392    5.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -2.0059    4.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -2.7469    3.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.5131    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -0.8919   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -0.3479   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    0.5666   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -0.7919   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -0.6516   -3.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -2.2633   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.1097    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.7092   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    2.0266   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.7619    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    2.6199   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.4963   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    4.0958   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    1.0242   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    1.6952   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -0.0419   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3849   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.0791   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -1.4167   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.1250   -3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6740   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.9200   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -2.4715    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.1643    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.1985    5.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.4428    7.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.1142    7.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    0.2986    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591   -0.2665   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.7100   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.3116   -4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -1.4606   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -2.8107   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -2.7319   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -2.3770   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    0.8266    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    2.1028   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.6783   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    2.2086   -3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    3.4244   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    4.7266   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    4.3598   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    4.3392   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 29  8  1  0
 20 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  7 43  1  0
  7 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 22 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  2  10   1  11  -1
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       3.479  -4.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.813  -4.946   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.813  -6.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.147  -4.176   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.147  -2.636   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.481  -4.946   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.814  -4.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.148  -4.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.612  -5.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.612  -6.962   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.148  -7.438   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.243  -6.192   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.672  -8.902   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.702 -10.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.227 -11.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.720 -11.831   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.690 -10.687   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.166  -9.222   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.135  -8.078   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.244 -13.296   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      12.858  -7.867   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.265  -7.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.426  -5.709   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.511  -8.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.918  -7.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.350  -9.677   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.858  -4.516   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.697  -2.985   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.291  -2.359   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.943  -2.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.782  -0.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.350  -2.706   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.774  -3.539   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       9.869  -2.293   0.000  0.00  0.00           N+1
HETATM   35  N   UNK     0       8.964  -1.047   0.000  0.00  0.00           N-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12   33                                             
CONECT    9    8   10   27                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    9   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    8   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0259677
HETATM    1  C1  UNL     1       6.238   0.932   0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.639   1.206  -1.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.648   0.887  -2.312  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.431   0.379  -1.465  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.417  -0.422  -2.428  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.325   0.447  -0.654  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.160  -0.343  -0.849  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.115  -0.052   0.193  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.698  -0.354   1.511  1.00  0.00           N  
HETATM   10  N2  UNL     1       2.478   0.514   1.948  1.00  0.00           N1+
HETATM   11  N3  UNL     1       3.025   1.497   2.481  1.00  0.00           N1-
HETATM   12  O3  UNL     1       0.676   1.233   0.234  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.593   1.347  -0.284  1.00  0.00           C  
HETATM   14  N4  UNL     1      -1.361   2.194   0.608  1.00  0.00           N  
HETATM   15  C8  UNL     1      -0.887   2.441   1.839  1.00  0.00           C  
HETATM   16  C9  UNL     1      -1.559   3.238   2.754  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.763   3.778   2.337  1.00  0.00           C  
HETATM   18  N5  UNL     1      -3.512   4.605   3.215  1.00  0.00           N  
HETATM   19  N6  UNL     1      -3.203   3.507   1.096  1.00  0.00           N  
HETATM   20  C11 UNL     1      -2.543   2.734   0.219  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.991   2.504  -0.937  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.121  -0.010  -0.441  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.650  -0.323  -1.705  1.00  0.00           O  
HETATM   24  C13 UNL     1      -2.943  -0.702  -1.926  1.00  0.00           C  
HETATM   25  O6  UNL     1      -3.720  -0.781  -0.942  1.00  0.00           O  
HETATM   26  C14 UNL     1      -3.492  -1.030  -3.267  1.00  0.00           C  
HETATM   27  C15 UNL     1      -3.378   0.156  -4.195  1.00  0.00           C  
HETATM   28  C16 UNL     1      -4.921  -1.500  -3.183  1.00  0.00           C  
HETATM   29  C17 UNL     1      -0.049  -0.953  -0.035  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.390  -1.722   1.107  1.00  0.00           O  
HETATM   31  C18 UNL     1      -0.451  -3.086   1.142  1.00  0.00           C  
HETATM   32  O8  UNL     1      -0.186  -3.717   0.089  1.00  0.00           O  
HETATM   33  C19 UNL     1      -0.824  -3.770   2.416  1.00  0.00           C  
HETATM   34  C20 UNL     1       0.225  -3.364   3.435  1.00  0.00           C  
HETATM   35  C21 UNL     1      -2.206  -3.275   2.827  1.00  0.00           C  
HETATM   36  H1  UNL     1       5.518   1.299   0.868  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.178   1.494   0.226  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.342  -0.152   0.228  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.380   2.296  -1.360  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.240   0.244  -3.126  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.060   1.788  -2.815  1.00  0.00           H  
HETATM   42  H7  UNL     1       7.487   0.276  -1.870  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.491  -1.405  -0.673  1.00  0.00           H  
HETATM   44  H9  UNL     1       1.782  -0.197  -1.864  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.492   1.930  -1.228  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.058   2.022   2.178  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.211   3.453   3.736  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.196   4.737   4.198  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.375   5.086   2.903  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.971  -0.143   0.289  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.869  -1.831  -3.688  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.676  -0.035  -5.040  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.953   1.022  -3.643  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.381   0.487  -4.574  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.008  -2.338  -2.492  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.195  -1.886  -4.204  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.608  -0.678  -2.901  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.147  -1.693  -0.849  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.841  -4.876   2.286  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.387  -4.125   4.207  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.192  -3.148   2.913  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.114  -2.390   3.860  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.140  -2.634   3.724  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.887  -4.137   2.998  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.677  -2.659   2.026  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   43   44
CONECT    8    9   12   29
CONECT    9   10   10
CONECT   10   11   11
CONECT   12   13
CONECT   13   14   22   45
CONECT   14   15   20
CONECT   15   16   16   46
CONECT   16   17   47
CONECT   17   18   19   19
CONECT   18   48   49
CONECT   19   20
CONECT   20   21   21
CONECT   22   23   29   50
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28   51
CONECT   27   52   53   54
CONECT   28   55   56   57
CONECT   29   30   58
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   35   59
CONECT   34   60   61   62
CONECT   35   63   64   65
END

HMDB0248852
     RDKit          3D
Balapiravir
 65 66  0  0  0  0  0  0  0  0999 V2000
    5.5083    0.8286   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.4575   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.3583   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -0.3815   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.6414    0.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.8822   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.6510   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.0696    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -0.7226    1.8392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    0.1664    2.6908 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5834    1.2175    3.3346 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.0673   -2.0539    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -1.6450    1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.4000    3.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -0.6204    3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.4412    4.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -1.0590    5.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.8517    7.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.8392    5.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -2.0059    4.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -2.7469    3.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.5131    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -0.8919   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -0.3479   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    0.5666   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -0.7919   -2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -0.6516   -3.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -2.2633   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.1097    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.7092   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    2.0266   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    2.7619    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    2.6199   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    2.4963   -2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    4.0958   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    1.0242   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    1.6952   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -0.0419   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3849   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.0791   -3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -1.4167   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.1250   -3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6740   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.9200   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -2.4715    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.1643    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.1985    5.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -1.4428    7.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.1142    7.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    0.2986    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591   -0.2665   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.7100   -3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.3116   -4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -1.4606   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -2.8107   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -2.7319   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -2.3770   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    0.8266    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    2.1028   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.6783   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    2.2086   -3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    3.4244   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    4.7266   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    4.3598   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    4.3392   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 29  8  1  0
 20 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  7 43  1  0
  7 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 22 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
M  CHG  2  10   1  11  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2-Azido-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoic acid	Generator

Chemical Formula

C₂₁H₃₀N₆O₈

Average Molecular Weight

494.505

Monoisotopic Molecular Weight

494.21251195

IUPAC Name

[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

Traditional Name

[5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC1(OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[N-]

InChI Identifier

InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)

InChI Key

VKXWOLCNTHXCLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Tricarboxylic acid or derivatives
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Imidolactam
Monosaccharide
Pyrimidine
Primary aromatic amine
Heteroaromatic compound
Oxolane
Amino acid or derivatives
Azo compound
Azo imide
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic salt
Organonitrogen compound
Organic zwitterion
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	2.48	ALOGPS
logP	2.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.22	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	176.25 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.36 m³·mol⁻¹	ChemAxon
Polarizability	48.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	204.451	30932474
DeepCCS	[M-H]-	202.056	30932474
DeepCCS	[M-2H]-	234.938	30932474
DeepCCS	[M+Na]+	210.476	30932474
AllCCS	[M+H]+	210.5	32859911
AllCCS	[M+H-H2O]+	208.9	32859911
AllCCS	[M+NH4]+	212.0	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	211.1	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Balapiravir,1TMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3316.8	Semi standard non polar	33892256
Balapiravir,1TMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3121.5	Standard non polar	33892256
Balapiravir,1TMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	5273.5	Standard polar	33892256
Balapiravir,2TMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3208.9	Semi standard non polar	33892256
Balapiravir,2TMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3215.8	Standard non polar	33892256
Balapiravir,2TMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	4869.3	Standard polar	33892256
Balapiravir,1TBDMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3490.6	Semi standard non polar	33892256
Balapiravir,1TBDMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3292.5	Standard non polar	33892256
Balapiravir,1TBDMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N[Si](C)(C)C(C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	5240.7	Standard polar	33892256
Balapiravir,2TBDMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3590.8	Semi standard non polar	33892256
Balapiravir,2TBDMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	3555.8	Standard non polar	33892256
Balapiravir,2TBDMS,isomer #1	CC(C)C(=O)OCC1(N=[N+]=[N-])OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C	4841.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Balapiravir GC-MS (Non-derivatized) - 70eV, Positive	splash10-074l-9837700000-9a75e2ecfff3992c9262	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balapiravir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balapiravir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

30922850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17975723

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 Balapiravir (HMDB0248852)

MOL for HMDB0248852 (Balapiravir)

3D MOL for HMDB0248852 (Balapiravir)

3D SDF for HMDB0248852 (Balapiravir)

3D-SDF for HMDB0248852 (Balapiravir)

PDB for HMDB0248852 (Balapiravir)

3D PDB for HMDB0248852 (Balapiravir)

SMILES for HMDB0248852 (Balapiravir)

INCHI for HMDB0248852 (Balapiravir)

Structure for HMDB0248852 (Balapiravir)

3D Structure for HMDB0248852 (Balapiravir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra