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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:36:35 UTC

Update Date

2021-09-26 22:54:04 UTC

HMDB ID

HMDB0245547

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2',3'-Dideoxyuridine

Description

2?,3?-Dideoxyuridine belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review very few articles have been published on 2?,3?-Dideoxyuridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2',3'-dideoxyuridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2',3'-Dideoxyuridine 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


  Mrv1652309112100362D          

 15 16  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245547

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1CCC(O1)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)

> <INCHI_KEY>
BTOTXLJHDSNXMW-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O4

> <MOLECULAR_WEIGHT>
212.205

> <EXACT_MASS>
212.079706874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.356045141063884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.8059513136666665

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.674450137203

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705912551406174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9416976531698174

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
50.260999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine,2',3'-dideoxy

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0245547
HETATM    1  O1  UNL     1      -5.306   0.456   0.143  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.054   0.267  -0.001  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.622  -0.760  -0.818  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.256  -0.919  -0.938  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.364  -0.133  -0.305  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.048  -0.313  -0.441  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.611  -1.275   0.612  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.094  -0.925   0.432  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.945   0.582   0.338  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.165   1.168  -0.335  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.301   0.844   0.405  1.00  0.00           O  
HETATM   12  O3  UNL     1       0.777   0.849  -0.319  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.817   0.858   0.483  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.987   1.605   1.083  1.00  0.00           O  
HETATM   15  N2  UNL     1      -3.154   1.058   0.635  1.00  0.00           N  
HETATM   16  H1  UNL     1      -4.333  -1.410  -1.341  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.919  -1.727  -1.580  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.265  -0.819  -1.428  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.400  -2.313   0.388  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.277  -0.931   1.613  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.408  -1.313  -0.555  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.705  -1.249   1.267  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.962   0.948   1.400  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.245   0.830  -1.392  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.111   2.272  -0.362  1.00  0.00           H  
HETATM   26  H11 UNL     1       5.025   0.534  -0.223  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.527   1.817   1.239  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   13
CONECT    6    7   12   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   12   23
CONECT   10   11   24   25
CONECT   11   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₂O₄

Average Molecular Weight

212.205

Monoisotopic Molecular Weight

212.079706874

IUPAC Name

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

Traditional Name

uridine,2',3'-dideoxy

CAS Registry Number

Not Available

SMILES

OCC1CCC(O1)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)

InChI Key

BTOTXLJHDSNXMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2',3'-dideoxyribonucleosides. Pyrimidine 2',3'-dideoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2',3'-dideoxyribonucleosides

Direct Parent

Pyrimidine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2',3'-dideoxyribonucleoside
Pyrimidone
Hydropyrimidine
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
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	-1.1	ALOGPS
logP	-0.81	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.26 m³·mol⁻¹	ChemAxon
Polarizability	20.36 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]+	143.386	30932474
DeepCCS	[M-H]-	139.591	30932474
DeepCCS	[M-2H]-	177.364	30932474
DeepCCS	[M+Na]+	152.904	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',3'-Dideoxyuridine	OCC1CCC(O1)N1C=CC(=O)NC1=O	3002.6	Standard polar	33892256
2',3'-Dideoxyuridine	OCC1CCC(O1)N1C=CC(=O)NC1=O	2148.9	Standard non polar	33892256
2',3'-Dideoxyuridine	OCC1CCC(O1)N1C=CC(=O)NC1=O	2173.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',3'-Dideoxyuridine,2TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=CC(=O)N([Si](C)(C)C)C2=O)O1	2254.6	Semi standard non polar	33892256
2',3'-Dideoxyuridine,2TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=CC(=O)N([Si](C)(C)C)C2=O)O1	2266.1	Standard non polar	33892256
2',3'-Dideoxyuridine,2TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=CC(=O)N([Si](C)(C)C)C2=O)O1	2558.3	Standard polar	33892256
2',3'-Dideoxyuridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)O1	2713.4	Semi standard non polar	33892256
2',3'-Dideoxyuridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)O1	2688.4	Standard non polar	33892256
2',3'-Dideoxyuridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)O1	2723.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyuridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9700000000-fb0f38c6dc2731b8fc4b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyuridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyuridine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyuridine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyuridine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyuridine GC-MS (TBDMS_1_2) - 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 - 2',3'-Dideoxyuridine 10V, Positive-QTOF	splash10-03di-1940000000-895a87a4935f56127a9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyuridine 20V, Positive-QTOF	splash10-03k9-9400000000-1fda646f44b0ec02d1c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyuridine 40V, Positive-QTOF	splash10-00kf-9000000000-c8e1b35d44a04506eb39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyuridine 10V, Negative-QTOF	splash10-03di-1980000000-64dbd89fa42972ceb66f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyuridine 20V, Negative-QTOF	splash10-0006-9400000000-5ed34b24e8fec0361e3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyuridine 40V, Negative-QTOF	splash10-0006-9200000000-ebb4f6e9d4d54142197a	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

315874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

METLIN ID

Not Available

PubChem Compound

355836

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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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',3'-Dideoxyuridine (HMDB0245547)

MOL for HMDB0245547 (2',3'-Dideoxyuridine)

3D MOL for HMDB0245547 (2',3'-Dideoxyuridine)

3D SDF for HMDB0245547 (2',3'-Dideoxyuridine)

3D-SDF for HMDB0245547 (2',3'-Dideoxyuridine)

PDB for HMDB0245547 (2',3'-Dideoxyuridine)

3D PDB for HMDB0245547 (2',3'-Dideoxyuridine)

SMILES for HMDB0245547 (2',3'-Dideoxyuridine)

INCHI for HMDB0245547 (2',3'-Dideoxyuridine)

Structure for HMDB0245547 (2',3'-Dideoxyuridine)

3D Structure for HMDB0245547 (2',3'-Dideoxyuridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra