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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:13:24 UTC

Update Date

2021-09-26 22:59:15 UTC

HMDB ID

HMDB0248775

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide

Description

N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-(((2,3-difluorophenyl)methyl)thio)-6-(((1r,2s)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide 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


  Mrv1652309112104132D          

 31 33  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -9.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -9.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   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
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 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
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END

HMDB0248775
     RDKit          3D
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpro...
 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.9053    3.6735    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    3.4235    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    3.0582    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.7917    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.6966    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.5514    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.6965    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.5655    0.0658 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0190   -0.8231   -1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -0.7277    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -3.0660   -0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -3.5064   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -4.0723   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -3.6429    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.6841    0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    0.3965    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.3520    0.6878 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -1.3613    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -1.8253   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -2.3285    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -2.9520   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723   -3.1109   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -2.6231   -2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -2.7347   -3.5691 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -1.9908   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -1.4939   -2.0330 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.6325    0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    4.6970   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    4.8946    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    5.8489    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    5.5691   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    4.2991    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    2.6843    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    4.1835    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.6310    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.7398    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.6262    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -2.7899   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -4.3882   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973   -3.4859    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -5.1692   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -3.0271    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -4.5592    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.1058    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.3091    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -2.2529    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874   -3.3459    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -3.5970   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    4.5090   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    5.7100    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    6.8036   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    5.9396    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    5.8790   -1.5131 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 16 27  2  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 27  4  1  0
 14 11  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  7 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
M  END


  Mrv1652309112104132D          

 31 33  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -9.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -9.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   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
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 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
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248775

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1=NC(SCC2=C(F)C(F)=CC=C2)=NC(NS(=O)(=O)N2CCC2)=C1)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)

> <INCHI_KEY>
QZECRCLSIGFCIO-UHFFFAOYSA-N

> <FORMULA>
C18H22F2N4O5S2

> <MOLECULAR_WEIGHT>
476.51

> <EXACT_MASS>
476.099968498

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26029023527191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[(2,3-difluorophenyl)methyl]sulfanyl}-6-[(3,4-dihydroxybutan-2-yl)oxy]pyrimidin-4-yl)azetidine-1-sulfonamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.6430912149999999

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39461345881434

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.761217270335336

> <JCHEM_PKA_STRONGEST_BASIC>
1.1031835368595115

> <JCHEM_POLAR_SURFACE_AREA>
124.87999999999998

> <JCHEM_REFRACTIVITY>
112.43329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[(2,3-difluorophenyl)methyl]sulfanyl}-6-[(3,4-dihydroxybutan-2-yl)oxy]pyrimidin-4-yl)azetidine-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248775
     RDKit          3D
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpro...
 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.9053    3.6735    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    3.4235    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    3.0582    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.7917    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.6966    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.5514    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.6965    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.5655    0.0658 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0190   -0.8231   -1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -0.7277    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -3.0660   -0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -3.5064   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -4.0723   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -3.6429    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.6841    0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    0.3965    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.3520    0.6878 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -1.3613    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -1.8253   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -2.3285    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -2.9520   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723   -3.1109   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -2.6231   -2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -2.7347   -3.5691 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -1.9908   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -1.4939   -2.0330 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.6325    0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    4.6970   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    4.8946    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    5.8489    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    5.5691   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    4.2991    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    2.6843    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    4.1835    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.6310    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.7398    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.6262    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -2.7899   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -4.3882   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973   -3.4859    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -5.1692   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -3.0271    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -4.5592    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.1058    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.3091    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -2.2529    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874   -3.3459    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -3.5970   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    4.5090   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    5.7100    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    6.8036   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    5.9396    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    5.8790   -1.5131 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 16 27  2  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 27  4  1  0
 14 11  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  7 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  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       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001 -14.630   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0       2.667 -15.400   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       1.897 -14.066   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.437 -16.734   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.935 -17.658   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.552 -17.259   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.154 -15.771   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       6.668 -10.010   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0       9.336  -3.850   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       6.668  -5.390   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   18                                                       
CONECT   22   10   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   26                                                            
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0248775
HETATM    1  C1  UNL     1      -1.905   3.673   2.139  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.884   3.423   0.561  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.585   3.058   0.290  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.091   1.792   0.264  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.881   0.697   0.198  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.274  -0.551   0.219  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.086  -1.697   0.176  1.00  0.00           N  
HETATM    8  S1  UNL     1      -2.788  -1.566   0.066  1.00  0.00           S  
HETATM    9  O2  UNL     1      -3.019  -0.823  -1.286  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.304  -0.728   1.159  1.00  0.00           O  
HETATM   11  N2  UNL     1      -3.508  -3.066  -0.069  1.00  0.00           N  
HETATM   12  C6  UNL     1      -4.322  -3.506  -1.111  1.00  0.00           C  
HETATM   13  C7  UNL     1      -5.304  -4.072  -0.030  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.191  -3.643   0.985  1.00  0.00           C  
HETATM   15  N3  UNL     1       1.102  -0.684   0.301  1.00  0.00           N  
HETATM   16  C9  UNL     1       1.848   0.397   0.368  1.00  0.00           C  
HETATM   17  S2  UNL     1       3.629   0.352   0.688  1.00  0.00           S  
HETATM   18  C10 UNL     1       4.203  -1.361   0.868  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.217  -1.825  -0.078  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.433  -2.329   0.432  1.00  0.00           C  
HETATM   21  C13 UNL     1       7.373  -2.952  -0.374  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.172  -3.111  -1.740  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.989  -2.623  -2.247  1.00  0.00           C  
HETATM   24  F1  UNL     1       5.739  -2.735  -3.569  1.00  0.00           F  
HETATM   25  C16 UNL     1       5.030  -1.991  -1.435  1.00  0.00           C  
HETATM   26  F2  UNL     1       3.910  -1.494  -2.033  1.00  0.00           F  
HETATM   27  N4  UNL     1       1.277   1.633   0.348  1.00  0.00           N  
HETATM   28  C17 UNL     1      -2.369   4.697  -0.052  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.663   4.895   0.518  1.00  0.00           O  
HETATM   30  C18 UNL     1      -1.444   5.849   0.181  1.00  0.00           C  
HETATM   31  O5  UNL     1      -0.265   5.569  -0.564  1.00  0.00           O  
HETATM   32  H1  UNL     1      -2.765   4.299   2.316  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.925   2.684   2.590  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.970   4.184   2.371  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.605   2.631   0.446  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.970   0.740   0.114  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.659  -2.626   0.201  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.812  -2.790  -1.792  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.955  -4.388  -1.704  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.197  -3.486   0.003  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.398  -5.169  -0.049  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.622  -3.027   1.797  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.663  -4.559   1.389  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.420  -2.106   1.056  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.780  -1.309   1.882  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.623  -2.253   1.487  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.287  -3.346   0.054  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.912  -3.597  -2.340  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.529   4.509  -1.157  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.543   5.710   1.112  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.877   6.804  -0.094  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.059   5.940   1.235  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.509   5.879  -1.513  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   28   35
CONECT    3    4
CONECT    4    5    5   27
CONECT    5    6   36
CONECT    6    7   15   15
CONECT    7    8   37
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   14
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   42   43
CONECT   15   16
CONECT   16   17   27   27
CONECT   17   18
CONECT   18   19   44   45
CONECT   19   20   20   25
CONECT   20   21   46
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   25   25
CONECT   25   26
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   51   52
CONECT   31   53
END

HMDB0248775
     RDKit          3D
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpro...
 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.9053    3.6735    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    3.4235    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    3.0582    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.7917    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.6966    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.5514    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.6965    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.5655    0.0658 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0190   -0.8231   -1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -0.7277    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -3.0660   -0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -3.5064   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -4.0723   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -3.6429    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.6841    0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    0.3965    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.3520    0.6878 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -1.3613    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -1.8253   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -2.3285    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -2.9520   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723   -3.1109   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -2.6231   -2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -2.7347   -3.5691 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -1.9908   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -1.4939   -2.0330 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.6325    0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    4.6970   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    4.8946    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    5.8489    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    5.5691   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    4.2991    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    2.6843    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    4.1835    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.6310    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.7398    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.6262    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -2.7899   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -4.3882   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1973   -3.4859    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -5.1692   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -3.0271    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -4.5592    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.1058    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.3091    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -2.2529    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874   -3.3459    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -3.5970   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    4.5090   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    5.7100    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    6.8036   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    5.9396    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    5.8790   -1.5131 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 16 27  2  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 27  4  1  0
 14 11  1  0
 25 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  7 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulphonamide	Generator

Chemical Formula

C₁₈H₂₂F₂N₄O₅S₂

Average Molecular Weight

476.51

Monoisotopic Molecular Weight

476.099968498

IUPAC Name

N-(2-{[(2,3-difluorophenyl)methyl]sulfanyl}-6-[(3,4-dihydroxybutan-2-yl)oxy]pyrimidin-4-yl)azetidine-1-sulfonamide

Traditional Name

N-(2-{[(2,3-difluorophenyl)methyl]sulfanyl}-6-[(3,4-dihydroxybutan-2-yl)oxy]pyrimidin-4-yl)azetidine-1-sulfonamide

CAS Registry Number

Not Available

SMILES

CC(OC1=NC(SCC2=C(F)C(F)=CC=C2)=NC(NS(=O)(=O)N2CCC2)=C1)C(O)CO

InChI Identifier

InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)

InChI Key

QZECRCLSIGFCIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Halobenzene
Alkyl aryl ether
Fluorobenzene
Alkylarylthioether
Sulfuric acid diamide
Pyrimidine
Aryl fluoride
Benzenoid
Aryl halide
Monocyclic benzene moiety
Imidolactam
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary alcohol
1,2-diol
Azetidine
Azacycle
Organoheterocyclic compound
Ether
Sulfenyl compound
Primary alcohol
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
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	1.81	ALOGPS
logP	1.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.43 m³·mol⁻¹	ChemAxon
Polarizability	45.26 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.933	30932474
DeepCCS	[M-H]-	195.575	30932474
DeepCCS	[M-2H]-	228.952	30932474
DeepCCS	[M+Na]+	204.18	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide	CC(OC1=NC(SCC2=C(F)C(F)=CC=C2)=NC(NS(=O)(=O)N2CCC2)=C1)C(O)CO	5496.3	Standard polar	33892256
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide	CC(OC1=NC(SCC2=C(F)C(F)=CC=C2)=NC(NS(=O)(=O)N2CCC2)=C1)C(O)CO	3721.8	Standard non polar	33892256
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide	CC(OC1=NC(SCC2=C(F)C(F)=CC=C2)=NC(NS(=O)(=O)N2CCC2)=C1)C(O)CO	3643.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide,3TMS,isomer #1	CC(OC1=CC(N([Si](C)(C)C)S(=O)(=O)N2CCC2)=NC(SCC2=CC=CC(F)=C2F)=N1)C(CO[Si](C)(C)C)O[Si](C)(C)C	3446.8	Semi standard non polar	33892256
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide,3TMS,isomer #1	CC(OC1=CC(N([Si](C)(C)C)S(=O)(=O)N2CCC2)=NC(SCC2=CC=CC(F)=C2F)=N1)C(CO[Si](C)(C)C)O[Si](C)(C)C	3596.2	Standard non polar	33892256
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide,3TMS,isomer #1	CC(OC1=CC(N([Si](C)(C)C)S(=O)(=O)N2CCC2)=NC(SCC2=CC=CC(F)=C2F)=N1)C(CO[Si](C)(C)C)O[Si](C)(C)C	4598.1	Standard polar	33892256
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide,3TBDMS,isomer #1	CC(OC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N2CCC2)=NC(SCC2=CC=CC(F)=C2F)=N1)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4033.2	Semi standard non polar	33892256
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide,3TBDMS,isomer #1	CC(OC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N2CCC2)=NC(SCC2=CC=CC(F)=C2F)=N1)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4306.4	Standard non polar	33892256
N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide,3TBDMS,isomer #1	CC(OC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)N2CCC2)=NC(SCC2=CC=CC(F)=C2F)=N1)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4635.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdi-9002600000-1c10bb40fc7ff5d86843	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide GC-MS (TBDMS_2_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 - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide 10V, Positive-QTOF	splash10-004i-0000900000-127a144822f718ab8ac5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide 20V, Positive-QTOF	splash10-002r-0109800000-acaaa64ccbeb5af866b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide 40V, Positive-QTOF	splash10-00p0-2469100000-768c52c69c89a04b4ec4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide 10V, Negative-QTOF	splash10-056r-0000900000-166ef347d38a0dbcbd7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide 20V, Negative-QTOF	splash10-000e-0089200000-6259d9f824f25f9567ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide 40V, Negative-QTOF	splash10-040c-2394000000-ed82d8cf57995fd65ad1	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

64879837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59558839

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 N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide (HMDB0248775)

MOL for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

3D MOL for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

3D SDF for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

3D-SDF for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

PDB for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

3D PDB for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

SMILES for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

INCHI for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

Structure for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

3D Structure for HMDB0248775 (N-(2-(((2,3-Difluorophenyl)methyl)thio)-6-(((1R,2S)-2,3-dihydroxy-1-methylpropyl)oxy)-4-pyrimidinyl)-1-azetidinesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra