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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:21:42 UTC

Update Date

2021-09-26 23:12:43 UTC

HMDB ID

HMDB0256779

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pritelivir

Description

Pritelivir belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on Pritelivir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pritelivir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pritelivir 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


  Mrv1652310201622532D          

 27 29  0  0  0  0            999 V2000
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -6.2812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -5.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -6.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -6.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -7.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -7.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -6.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -6.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -7.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -6.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -5.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -4.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -6.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -4.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0256779
     RDKit          3D
Pritelivir
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.6279   -0.4254   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -0.1805   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.1403   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.8727    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.8619    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.2395    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.4942    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.3783    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.1322    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.0773    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3858    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.4241    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.0082    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.0616    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    0.5871    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    0.6473    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211    0.1633   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -0.3694   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -0.4124   -0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.4520   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.5030   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.8164    0.5854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.0954    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    2.5918    0.0466 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5997    3.3077   -1.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1551    2.3183    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.4931    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666    0.4027   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.3782   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2353   -0.3853    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -3.6690   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -3.3378    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.8679    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.6081    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.1622   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.7217    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.7960    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.9767    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    1.0643    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967    0.1674   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180   -0.7583   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.7854   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -0.8575   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    3.6383   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    4.1410   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23  2  2  0
 21 10  1  0
 19 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
M  END


  Mrv1652310201622532D          

 27 29  0  0  0  0            999 V2000
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -6.2812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -5.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -6.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -6.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -7.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -7.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -6.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -6.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -7.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -6.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -5.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -4.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -6.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -4.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256779

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)

> <INCHI_KEY>
IVZKZONQVYTCKC-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O3S2

> <MOLECULAR_WEIGHT>
402.49

> <EXACT_MASS>
402.082032804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27159899157975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9712050279999997

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57515047105046

> <JCHEM_PKA_STRONGEST_BASIC>
4.4246896284708574

> <JCHEM_POLAR_SURFACE_AREA>
106.25

> <JCHEM_REFRACTIVITY>
101.95709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256779
     RDKit          3D
Pritelivir
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.6279   -0.4254   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -0.1805   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.1403   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.8727    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.8619    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.2395    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.4942    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.3783    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.1322    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.0773    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3858    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.4241    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.0082    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.0616    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    0.5871    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    0.6473    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211    0.1633   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -0.3694   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -0.4124   -0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.4520   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.5030   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.8164    0.5854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.0954    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    2.5918    0.0466 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5997    3.3077   -1.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1551    2.3183    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.4931    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666    0.4027   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.3782   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2353   -0.3853    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -3.6690   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -3.3378    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.8679    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.6081    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.1622   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.7217    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.7960    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.9767    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    1.0643    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967    0.1674   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180   -0.7583   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.7854   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -0.8575   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    3.6383   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    4.1410   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23  2  2  0
 21 10  1  0
 19 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       5.136  -7.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136  -9.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.381 -10.260   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.906 -11.725   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       4.366 -11.725   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.890 -10.260   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       3.460 -12.971   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.087 -14.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.929 -12.810   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.302 -11.403   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.024 -14.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.508 -13.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.413 -15.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.945 -14.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.571 -13.573   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.666 -12.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.134 -12.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.103 -13.412   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.008 -14.658   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.539 -14.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.166 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.261 -11.844   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.729 -12.005   0.000  0.00  0.00           N+0
HETATM   24  S   UNK     0       7.846  -9.784   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0       9.311  -9.308   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.322 -11.249   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       7.370  -8.320   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    3   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256779
HETATM    1  C1  UNL     1      -6.628  -0.425  -0.616  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.203  -0.181  -0.157  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.349  -1.140  -0.022  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.112  -0.873   0.384  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.113  -1.862   0.568  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.475  -3.240   0.810  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.747  -1.494   0.503  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.144  -2.378   0.698  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.292  -0.132   0.217  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.182  -0.077   0.214  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.879   0.386   1.302  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.270   0.424   1.278  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.995   0.008   0.186  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.445   0.062   0.146  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.210   0.587   1.156  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.591   0.647   1.098  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.221   0.163  -0.010  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.447  -0.369  -1.033  1.00  0.00           C  
HETATM   19  N3  UNL     1       6.100  -0.412  -0.945  1.00  0.00           N  
HETATM   20  C16 UNL     1       3.270  -0.452  -0.891  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.871  -0.503  -0.897  1.00  0.00           C  
HETATM   22  S1  UNL     1      -3.153   0.816   0.585  1.00  0.00           S  
HETATM   23  C18 UNL     1      -4.794   1.095   0.128  1.00  0.00           C  
HETATM   24  S2  UNL     1      -5.719   2.592   0.047  1.00  0.00           S  
HETATM   25  N4  UNL     1      -5.600   3.308  -1.507  1.00  0.00           N  
HETATM   26  O2  UNL     1      -7.155   2.318   0.370  1.00  0.00           O  
HETATM   27  O3  UNL     1      -5.149   3.493   1.125  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.967   0.403  -1.257  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.727  -1.378  -1.147  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.235  -0.385   0.329  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.881  -3.669  -0.131  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.285  -3.338   1.554  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.633  -3.868   1.110  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.669   0.608   0.960  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.628   0.162  -0.801  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.353   0.722   2.180  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.750   0.796   2.158  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.740   0.977   2.038  1.00  0.00           H  
HETATM   39  H12 UNL     1       8.192   1.064   1.897  1.00  0.00           H  
HETATM   40  H13 UNL     1       9.297   0.167  -0.148  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.918  -0.758  -1.916  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.804  -0.785  -1.759  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.313  -0.857  -1.725  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.536   3.638  -1.783  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.945   4.141  -1.514  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   23   23
CONECT    3    4    4
CONECT    4    5   22
CONECT    5    6    7
CONECT    6   31   32   33
CONECT    7    8    8    9
CONECT    9   10   34   35
CONECT   10   11   11   21
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   20
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   22   23
CONECT   23   24
CONECT   24   25   26   26   27
CONECT   24   27
CONECT   25   44   45
END

HMDB0256779
     RDKit          3D
Pritelivir
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.6279   -0.4254   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -0.1805   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.1403   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.8727    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -1.8619    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.2395    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.4942    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.3783    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.1322    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.0773    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.3858    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.4241    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.0082    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.0616    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    0.5871    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    0.6473    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211    0.1633   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -0.3694   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -0.4124   -0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.4520   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.5030   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    0.8164    0.5854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.0954    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    2.5918    0.0466 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.5997    3.3077   -1.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1551    2.3183    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.4931    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666    0.4027   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.3782   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2353   -0.3853    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -3.6690   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -3.3378    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.8679    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.6081    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.1622   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.7217    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.7960    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.9767    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    1.0643    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967    0.1674   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9180   -0.7583   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.7854   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -0.8575   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    3.6383   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    4.1410   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23  2  2  0
 21 10  1  0
 19 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pritelivir	MeSH
N-(5-(Aminiosulfonyl)-4-methyl-1,3-thiazol-2-yl)-N-methyl-2-(4-(2-pyridinyl)phenyl)acetamide	MeSH
N-Methyl-N-(4-methyl-5-sulphamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide	Generator

Chemical Formula

C₁₈H₁₈N₄O₃S₂

Average Molecular Weight

402.49

Monoisotopic Molecular Weight

402.082032804

IUPAC Name

N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

Traditional Name

N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

CAS Registry Number

Not Available

SMILES

CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O

InChI Identifier

InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)

InChI Key

IVZKZONQVYTCKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Phenylacetamide
2,4,5-trisubstituted 1,3-thiazole
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Heteroaromatic compound
Azole
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Thiazole
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Carboxamide group
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (HMDB: HMDB0256779)

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	2.37	ALOGPS
logP	1.97	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	4.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.25 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.96 m³·mol⁻¹	ChemAxon
Polarizability	41.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	187.465	30932474
DeepCCS	[M-H]-	185.107	30932474
DeepCCS	[M-2H]-	218.673	30932474
DeepCCS	[M+Na]+	193.901	30932474
AllCCS	[M+H]+	193.8	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.04 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6885 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1749.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	209.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	161.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	344.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	426.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	237.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	922.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	295.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1087.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	305.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	250.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	116.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pritelivir	CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O	5057.7	Standard polar	33892256
Pritelivir	CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O	3578.7	Standard non polar	33892256
Pritelivir	CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O	3859.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pritelivir,1TMS,isomer #1	CC1=C(S(=O)(=O)N[Si](C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	3692.7	Semi standard non polar	33892256
Pritelivir,1TMS,isomer #1	CC1=C(S(=O)(=O)N[Si](C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	3457.5	Standard non polar	33892256
Pritelivir,1TMS,isomer #1	CC1=C(S(=O)(=O)N[Si](C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	4897.2	Standard polar	33892256
Pritelivir,2TMS,isomer #1	CC1=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	3616.4	Semi standard non polar	33892256
Pritelivir,2TMS,isomer #1	CC1=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	3625.9	Standard non polar	33892256
Pritelivir,2TMS,isomer #1	CC1=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	4713.5	Standard polar	33892256
Pritelivir,1TBDMS,isomer #1	CC1=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	3901.5	Semi standard non polar	33892256
Pritelivir,1TBDMS,isomer #1	CC1=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	3701.9	Standard non polar	33892256
Pritelivir,1TBDMS,isomer #1	CC1=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	4841.9	Standard polar	33892256
Pritelivir,2TBDMS,isomer #1	CC1=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	4001.6	Semi standard non polar	33892256
Pritelivir,2TBDMS,isomer #1	CC1=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	4084.7	Standard non polar	33892256
Pritelivir,2TBDMS,isomer #1	CC1=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC(N(C)C(=O)CC2=CC=C(C3=CC=CC=N3)C=C2)=N1	4652.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pritelivir GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0911000000-e493a87a3d6f61f05a37	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pritelivir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Pritelivir 10V, Positive-QTOF	splash10-0pb9-0492500000-c1f9eccfa23f2763234c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pritelivir 20V, Positive-QTOF	splash10-052f-0931000000-c4a97945847dc3fbeb23	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pritelivir 40V, Positive-QTOF	splash10-004i-0900000000-cca18782676148793cc0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pritelivir 10V, Negative-QTOF	splash10-0udi-0104900000-fc583063dd08d087e61b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pritelivir 20V, Negative-QTOF	splash10-00di-1519000000-aa0afcbd8341fad85561	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pritelivir 40V, Negative-QTOF	splash10-004j-9410000000-467e70d7b9f49c848c64	2017-07-26	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

DB11844

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

430613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pritelivir

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pritelivir (HMDB0256779)

MOL for HMDB0256779 (Pritelivir)

3D MOL for HMDB0256779 (Pritelivir)

3D SDF for HMDB0256779 (Pritelivir)

3D-SDF for HMDB0256779 (Pritelivir)

PDB for HMDB0256779 (Pritelivir)

3D PDB for HMDB0256779 (Pritelivir)

SMILES for HMDB0256779 (Pritelivir)

INCHI for HMDB0256779 (Pritelivir)

Structure for HMDB0256779 (Pritelivir)

3D Structure for HMDB0256779 (Pritelivir)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra