Showing Compound Deoxyribose (FDB023126)

Record Information

Version

1.0

Creation date

2011-09-21 00:25:04 UTC

Update date

2015-07-21 06:57:31 UTC

Primary ID

FDB023126

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Deoxyribose

Description

Deoxyribose is an aldopentose, a monosaccharide containing five carbon atoms, and including an aldehyde functional group. It is derived from the pentose sugar ribose by the replacement of the hydroxyl group at the 2 position with hydrogen, leading to the net loss of an oxygen atom, and has chemical formula C5H10O4. In deoxyribose, the carbon furthest from the attached carbon is stripped of the oxygen atom in what would be a hydroxyl group in ribose. The common base adenine (a purine derivative) coupled to deoxyribose is called deoxyadenosine. The 5-triphosphate derivative of adenosine, commonly called adenosine triphosphate (ATP) is an important energy transport molecule in cells. -- Wikipedia [HMDB]

CAS Number

533-67-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2'-Deoxy-D-ribose	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	1050 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-1.4	ChemAxon
logS	0.89	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.45 m³·mol⁻¹	ChemAxon
Polarizability	12.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H10O4

IUPAC name

(2S,4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol

InChI Identifier

InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m1/s1

InChI Key

PDWIQYODPROSQH-WISUUJSJSA-N

Isomeric SMILES

OC[C@@H]1O[C@H](O)C[C@H]1O

Average Molecular Weight

134.1305

Monoisotopic Molecular Weight

134.057908808

Classification

Description

Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Biological location:

Cell and elements:

Extracellular

Cell:

Fibroblast

Biofluid and excreta:

Feces

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Deoxyribose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9100000000-8265d06b93bc980794aa	Spectrum
Predicted GC-MS	Deoxyribose, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f79-7492000000-9d5168c6f14abe682d00	Spectrum
Predicted GC-MS	Deoxyribose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Deoxyribose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-1900000000-90110d36692d2fa02034	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-5900000000-a2fc5c56decd9a9dd270	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059b-9000000000-af78f6c0618e210b1719	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-3fa7ba0b3105a4089704	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-067r-9500000000-3672c628038bf5b3bdc5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-a63ae9417695ec37c8ac	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ks-9600000000-a7f9409171edeff8fcf4	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-9000000000-9bb8c9028eb625126525	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-2e5c391ffb81e872ef7b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-4900000000-ff4899ff4892b60c2b7c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k9l-9400000000-7af33b132f52656b3dd3	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-85ba102746204240f82f	Spectrum