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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:26:43 UTC

Update Date

2021-09-26 23:08:07 UTC

HMDB ID

HMDB0254250

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-

Description

N-{1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-2-propylpentanamide belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on N-{1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-2-propylpentanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cytidine, 2'-deoxy-2',2'-difluoro-n-(1-oxo-2-propylpentyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- 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


  Mrv1652309112115272D          

 27 28  0  0  0  0            999 V2000
    0.3020   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -4.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -2.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -2.4866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -2.2363    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  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
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END

HMDB0254250
     RDKit          3D
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.7226    2.6287   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.9825   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.5173   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -0.4029    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256   -0.4344    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.7431    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920    0.2278    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -1.8077   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -2.5286   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -2.4488   -0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -2.0843   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.8721   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.6528   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.6295   -0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.3777   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.2239   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    0.3064   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.8332   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    2.3304   -0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.2222    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    0.7537    1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -1.0340    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.1453    1.8247 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.2846    1.8462 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -2.8240   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -3.7425   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -3.0567   -0.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    2.0163   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    2.6451   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    3.6331   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.2398   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505    2.4496   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.2433   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.2841   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -0.1062    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.3221    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -0.8145    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056    1.1989    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.5553    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    1.1034    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.4085    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9564   -0.3640    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -3.5292   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -0.0563    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.3482    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.2222   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0185   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.1274    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    2.2035   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    3.3009   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -0.9357    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    0.8402    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 11  2  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
M  END


  Mrv1652309112115272D          

 27 28  0  0  0  0            999 V2000
    0.3020   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -4.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -2.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -2.4866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -2.2363    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  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
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254250

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)

> <INCHI_KEY>
MEOYFIHNRBNEPI-UHFFFAOYSA-N

> <FORMULA>
C17H25F2N3O5

> <MOLECULAR_WEIGHT>
389.4

> <EXACT_MASS>
389.176227243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67110629721304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-propylpentanamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.4866987963333331

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.737189199687782

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.116738113935384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.401014164223001

> <JCHEM_POLAR_SURFACE_AREA>
111.46000000000001

> <JCHEM_REFRACTIVITY>
90.2995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-2-propylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254250
     RDKit          3D
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.7226    2.6287   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.9825   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.5173   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -0.4029    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256   -0.4344    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.7431    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920    0.2278    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -1.8077   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -2.5286   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -2.4488   -0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -2.0843   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.8721   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.6528   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.6295   -0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.3777   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.2239   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    0.3064   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.8332   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    2.3304   -0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.2222    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    0.7537    1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -1.0340    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.1453    1.8247 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.2846    1.8462 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -2.8240   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -3.7425   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -3.0567   -0.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    2.0163   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    2.6451   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    3.6331   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.2398   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505    2.4496   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.2433   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.2841   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -0.1062    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.3221    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -0.8145    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056    1.1989    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.5553    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    1.1034    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.4085    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9564   -0.3640    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -3.5292   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -0.0563    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.3482    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.2222   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0185   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.1274    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    2.2035   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    3.3009   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -0.9357    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    0.8402    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 11  2  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  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       0.564 -10.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -9.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -9.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -8.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -5.596   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -8.264   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.954  -9.597   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.954  -6.930   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.494  -6.930   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.264  -5.596   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.804  -5.596   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.574  -4.263   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      10.574  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.804  -8.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.114  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.019  -5.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.483  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.483  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.019  -8.176   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.729  -8.605   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.136  -7.979   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.729  -5.255   0.000  0.00  0.00           O+0
HETATM   26  F   UNK     0      11.885  -4.642   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      13.323  -4.174   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   22                                                  
CONECT   19   18   20   26   27                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0254250
HETATM    1  C1  UNL     1      -2.723   2.629  -2.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.020   1.983  -0.823  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.992   0.517  -1.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.225  -0.403   0.086  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.526  -0.434   0.789  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.071   0.743   1.474  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.392   0.228   2.153  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.864  -1.808  -0.254  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.967  -2.529  -0.401  1.00  0.00           O  
HETATM   10  N1  UNL     1      -1.670  -2.449  -0.434  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.329  -2.084  -0.362  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.200  -0.872  -0.049  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.595  -0.653  -0.018  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.459  -1.630  -0.295  1.00  0.00           N  
HETATM   15  C12 UNL     1       3.880  -1.378  -0.255  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.119  -0.224  -0.995  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.316   0.306  -0.565  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.240   1.833  -0.563  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.478   2.330  -0.119  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.621  -0.222   0.790  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.881   0.754   1.735  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.380  -1.034   1.124  1.00  0.00           C  
HETATM   23  F1  UNL     1       4.806  -2.145   1.825  1.00  0.00           F  
HETATM   24  F2  UNL     1       3.472  -0.285   1.846  1.00  0.00           F  
HETATM   25  C17 UNL     1       1.935  -2.824  -0.603  1.00  0.00           C  
HETATM   26  O5  UNL     1       2.758  -3.742  -0.864  1.00  0.00           O  
HETATM   27  N3  UNL     1       0.626  -3.057  -0.640  1.00  0.00           N  
HETATM   28  H1  UNL     1      -1.890   2.016  -2.614  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.604   2.645  -2.832  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.343   3.633  -1.991  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.094   2.240  -0.223  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.851   2.450  -0.342  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.673   0.243  -1.931  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.984   0.284  -1.491  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.446  -0.106   0.887  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.463  -1.322   1.512  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.337  -0.814   0.074  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.506   1.199   2.274  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.424   1.555   0.772  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.947   1.103   2.529  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.112  -0.409   3.017  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.956  -0.364   1.403  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.807  -3.529  -0.692  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.445  -0.056   0.181  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.943   0.348   0.242  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.467  -2.222  -0.658  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.098   0.019  -1.317  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.411   2.127   0.109  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.094   2.204  -1.590  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.524   3.301  -0.285  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.486  -0.936   0.691  1.00  0.00           H  
HETATM   52  H25 UNL     1       6.872   0.840   1.802  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    8   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7   40   41   42
CONECT    8    9    9   10
CONECT   10   11   43
CONECT   11   12   27   27
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   25
CONECT   15   16   22   46
CONECT   16   17
CONECT   17   18   20   47
CONECT   18   19   48   49
CONECT   19   50
CONECT   20   21   22   51
CONECT   21   52
CONECT   22   23   24
CONECT   25   26   26   27
END

HMDB0254250
     RDKit          3D
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.7226    2.6287   -2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.9825   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.5173   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -0.4029    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256   -0.4344    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.7431    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920    0.2278    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -1.8077   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -2.5286   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -2.4488   -0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -2.0843   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.8721   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.6528   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.6295   -0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -1.3777   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.2239   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    0.3064   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.8332   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    2.3304   -0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.2222    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    0.7537    1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -1.0340    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.1453    1.8247 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -0.2846    1.8462 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -2.8240   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -3.7425   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -3.0567   -0.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    2.0163   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    2.6451   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    3.6331   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    2.2398   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505    2.4496   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.2433   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.2841   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -0.1062    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.3221    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368   -0.8145    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056    1.1989    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    1.5553    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    1.1034    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.4085    3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9564   -0.3640    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -3.5292   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -0.0563    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.3482    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -2.2222   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0185   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.1274    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    2.2035   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    3.3009   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -0.9357    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    0.8402    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 11  2  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₅F₂N₃O₅

Average Molecular Weight

389.4

Monoisotopic Molecular Weight

389.176227243

IUPAC Name

N-{1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-propylpentanamide

Traditional Name

N-{1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-2-propylpentanamide

CAS Registry Number

Not Available

SMILES

CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1(F)F

InChI Identifier

InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)

InChI Key

MEOYFIHNRBNEPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydroxypyrimidines

Alternative Parents

Substituents

Hydroxypyrimidine
Hydropyrimidine
Oxolane
Heteroaromatic compound
Fluorohydrin
Halohydrin
Secondary alcohol
N-acylimine
Carboxylic acid derivative
Oxacycle
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Primary alcohol
Alkyl fluoride
Alkyl halide
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	2.56	ALOGPS
logP	1.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.12	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.3 m³·mol⁻¹	ChemAxon
Polarizability	38.67 Å³	ChemAxon
Number of Rings	2	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]+	195.968	30932474
DeepCCS	[M-H]-	193.58	30932474
DeepCCS	[M-2H]-	227.901	30932474
DeepCCS	[M+Na]+	203.129	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-	CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1(F)F	3507.8	Standard polar	33892256
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-	CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1(F)F	2527.8	Standard non polar	33892256
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-	CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1(F)F	2927.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-,3TMS,isomer #1	CCCC(CCC)C(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2(F)F)C=C1)[Si](C)(C)C	2577.9	Semi standard non polar	33892256
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-,3TMS,isomer #1	CCCC(CCC)C(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2(F)F)C=C1)[Si](C)(C)C	2726.8	Standard non polar	33892256
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-,3TMS,isomer #1	CCCC(CCC)C(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2(F)F)C=C1)[Si](C)(C)C	2884.4	Standard polar	33892256
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-,3TBDMS,isomer #1	CCCC(CCC)C(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C	3171.6	Semi standard non polar	33892256
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-,3TBDMS,isomer #1	CCCC(CCC)C(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C	3288.0	Standard non polar	33892256
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-,3TBDMS,isomer #1	CCCC(CCC)C(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C	3180.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-05c6-9022000000-94ef17cfb3f5fdc53ea3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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

57876205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73040948

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 Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- (HMDB0254250)

MOL for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

3D MOL for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

3D SDF for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

3D-SDF for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

PDB for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

3D PDB for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

SMILES for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

INCHI for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

Structure for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

3D Structure for HMDB0254250 (Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra