Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:36:04 UTC

Update Date

2021-09-26 22:54:04 UTC

HMDB ID

HMDB0245538

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2'-Fluoro-5-iodoarauracil

Description

1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-iodo-1,2-dihydropyrimidin-2-one belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-iodo-1,2-dihydropyrimidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2'-fluoro-5-iodoarauracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2'-Fluoro-5-iodoarauracil 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


  Mrv1533004241521412D          

 18 19  0  0  0  0            999 V2000
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245538

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(F)C1O)N1C=C(I)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)

> <INCHI_KEY>
IPVFGAYTKQKGBM-UHFFFAOYSA-N

> <FORMULA>
C9H10FIN2O5

> <MOLECULAR_WEIGHT>
372.091

> <EXACT_MASS>
371.96184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.79998728148636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.5384649156666664

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.735978192635589

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501130167294397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980544038533232

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
64.22250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.136   6.045   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       6.469   3.735   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.803   1.425   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.136   1.425   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.890  -1.020   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.460  -3.731   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.087  -5.138   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.811  -3.731   0.000  0.00  0.00           O+0
HETATM   17  F   UNK     0       7.846  -0.544   0.000  0.00  0.00           F+0
HETATM   18  I   UNK     0       2.468   4.505   0.000  0.00  0.00           I+0
CONECT    1    2    8                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0252248
HETATM    1  O1  UNL     1       5.159   0.002   1.368  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.960  -0.096   0.989  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.931   0.357   1.728  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.639   0.242   1.302  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.710   0.681   2.026  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.318  -0.320   0.140  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.017  -0.475  -0.370  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.990  -0.325   0.616  1.00  0.00           O  
HETATM    9  C4  UNL     1      -2.143  -0.279  -0.166  1.00  0.00           C  
HETATM   10  C5  UNL     1      -3.372   0.008   0.656  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.467  -1.044   1.597  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.814   0.867  -1.108  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.899   2.089  -0.440  1.00  0.00           O  
HETATM   14  C7  UNL     1      -0.351   0.551  -1.432  1.00  0.00           C  
HETATM   15  F1  UNL     1      -0.331  -0.047  -2.686  1.00  0.00           F  
HETATM   16  C8  UNL     1       2.331  -0.786  -0.624  1.00  0.00           C  
HETATM   17  C9  UNL     1       3.653  -0.687  -0.227  1.00  0.00           C  
HETATM   18  I1  UNL     1       5.188  -1.435  -1.470  1.00  0.00           I  
HETATM   19  H1  UNL     1       3.121   0.806   2.644  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.147  -1.512  -0.773  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.212  -1.194  -0.753  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.255   0.963   1.173  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.290  -0.020   0.076  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.914  -1.806   1.355  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.428   0.840  -2.031  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.809   2.440  -0.601  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.285   1.435  -1.410  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.146  -1.255  -1.581  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4   19
CONECT    4    5    5    6
CONECT    6    7   16
CONECT    7    8   14   20
CONECT    8    9
CONECT    9   10   12   21
CONECT   10   11   22   23
CONECT   11   24
CONECT   12   13   14   25
CONECT   13   26
CONECT   14   15   27
CONECT   16   17   17   28
CONECT   17   18
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-IFDU	MeSH
5-Iodo-1-(2-fluoro-2-deoxy-beta-D-ribofuranosyl)uracil	MeSH
5-Iodo-1-(2-fluoro-2-deoxyribofuranosyl)uracil	MeSH
5-Iodo-1-(2-fluoro-2-deoxyribofuranosyl)uracil, 131I-labeled	MeSH
5-Iodo-1-(2-fluoro-2-deoxyuridine)	MeSH
FIRU CPD	MeSH

Chemical Formula

C₉H₁₀FIN₂O₅

Average Molecular Weight

372.091

Monoisotopic Molecular Weight

371.96184

IUPAC Name

1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

OCC1OC(C(F)C1O)N1C=C(I)C(=O)NC1=O

InChI Identifier

InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)

InChI Key

IPVFGAYTKQKGBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Halopyrimidine
Pyrimidone
Aryl halide
Aryl iodide
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Fluorohydrin
Halohydrin
Lactam
Urea
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organoiodide
Organofluoride
Organohalogen compound
Alkyl fluoride
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary alcohol
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	0.07	ALOGPS
logP	-0.54	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.22 m³·mol⁻¹	ChemAxon
Polarizability	26.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.739	30932474
DeepCCS	[M-H]-	165.381	30932474
DeepCCS	[M-2H]-	198.355	30932474
DeepCCS	[M+Na]+	173.832	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	161.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Fluoro-5-iodoarauracil,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O	2524.4	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O	2378.7	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O	3105.7	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)[NH]C2=O)C1F	2533.4	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)[NH]C2=O)C1F	2322.5	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)[NH]C2=O)C1F	3047.7	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(I)=CN(C2OC(CO)C(O)C2F)C1=O	2573.7	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(I)=CN(C2OC(CO)C(O)C2F)C1=O	2389.6	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(I)=CN(C2OC(CO)C(O)C2F)C1=O	3331.8	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O[Si](C)(C)C	2551.6	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O[Si](C)(C)C	2396.5	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O[Si](C)(C)C	2636.4	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C(F)C1O	2579.1	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C(F)C1O	2469.2	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C(F)C1O	2841.5	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C1F	2598.0	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C1F	2412.5	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C1F	2769.7	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C(F)C1O[Si](C)(C)C	2555.6	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C(F)C1O[Si](C)(C)C	2465.3	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C)C2=O)C(F)C1O[Si](C)(C)C	2435.1	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O	2792.6	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O	2666.7	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O	3169.8	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)[NH]C2=O)C1F	2805.3	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)[NH]C2=O)C1F	2583.1	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)[NH]C2=O)C1F	3110.6	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(I)=CN(C2OC(CO)C(O)C2F)C1=O	2808.1	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(I)=CN(C2OC(CO)C(O)C2F)C1=O	2629.9	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(I)=CN(C2OC(CO)C(O)C2F)C1=O	3226.6	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O[Si](C)(C)C(C)(C)C	3039.0	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O[Si](C)(C)C(C)(C)C	2863.0	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)[NH]C2=O)C(F)C1O[Si](C)(C)C(C)(C)C	2862.7	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)C1O	3030.9	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)C1O	2902.7	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)C1O	2969.9	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C1F	3055.6	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C1F	2842.0	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C1F	2908.4	Standard polar	33892256
2'-Fluoro-5-iodoarauracil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)C1O[Si](C)(C)C(C)(C)C	3253.8	Semi standard non polar	33892256
2'-Fluoro-5-iodoarauracil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)C1O[Si](C)(C)C(C)(C)C	3059.4	Standard non polar	33892256
2'-Fluoro-5-iodoarauracil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(I)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)C1O[Si](C)(C)C(C)(C)C	2773.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Fluoro-5-iodoarauracil GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-9012000000-cfcb4b30ab0860e2e2a9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Fluoro-5-iodoarauracil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Fluoro-5-iodoarauracil 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 - 2'-Fluoro-5-iodoarauracil 10V, Positive-QTOF	splash10-00di-0029000000-a95518563fd78dff7e61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Fluoro-5-iodoarauracil 20V, Positive-QTOF	splash10-00dr-0149000000-6b650bb15311782574af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Fluoro-5-iodoarauracil 40V, Positive-QTOF	splash10-0f8i-4191000000-b17ca68b807b9cf07e88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Fluoro-5-iodoarauracil 10V, Negative-QTOF	splash10-0fk9-0029000000-aa8422d54798d9983f17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Fluoro-5-iodoarauracil 20V, Negative-QTOF	splash10-000f-2159000000-ee8ab0460e25137f9966	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Fluoro-5-iodoarauracil 40V, Negative-QTOF	splash10-0006-9220000000-abc7c9f226e3d29a64ec	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

342514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

386483

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 2'-Fluoro-5-iodoarauracil (HMDB0245538)

MOL for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

3D MOL for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

3D SDF for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

3D-SDF for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

PDB for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

3D PDB for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

SMILES for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

INCHI for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

Structure for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

3D Structure for HMDB0245538 (2'-Fluoro-5-iodoarauracil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra