ChemFOnt: Showing chemical card for Deoxyribonucleic acid (CFc000227168)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:00 UTC

Chemfont ID

CFc000227168

Molecule Identification

Common Name

Deoxyribonucleic acid

Definition

Deoxyribonucleic acid, also known as dna, double-stranded or deoxyribonucleate, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Based on a literature review very few articles have been published on Deoxyribonucleic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Deoxyribonucleate	Generator
DNA, double-stranded	MeSH
DS DNA	MeSH
DS-DNA	MeSH
DNA, double stranded	MeSH
Double-stranded dna	MeSH
DNA	MeSH

Chemical Formula

C₁₅H₃₁N₃O₁₃P₂

Average Molecular Weight

523.369

Monoisotopic Molecular Weight

523.133212066

IUPAC Name

[(5-amino-2-{[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-3-yl)oxy][(5-amino-3-hydroxyoxolan-2-yl)methoxy]phosphinic acid

Traditional Name

{5-amino-2-[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl}oxy((5-amino-3-hydroxyoxolan-2-yl)methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NC1CC(O)C(COP(O)(=O)OC2CC(N)OC2COP(O)(=O)OC2CC(N)OC2CO)O1

InChI Identifier

InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24)

InChI Key

AWBASQCACWFTGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Monosaccharide phosphate
Dialkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Oxolane
Secondary alcohol
Hemiaminal
Oxacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	19.8 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-5.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.51 m³·mol⁻¹	ChemAxon
Polarizability	46.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0247632

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21395191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

DNA

METLIN ID

Not Available

PubChem Compound

44135672

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Deoxyribonucleic acid (CFc000227168)

MOL for CFc000227168 (Deoxyribonucleic acid)

3D MOL for CFc000227168 (Deoxyribonucleic acid)

3D SDF for CFc000227168 (Deoxyribonucleic acid)

3D-SDF for CFc000227168 (Deoxyribonucleic acid)

PDB for CFc000227168 (Deoxyribonucleic acid)

3D PDB for CFc000227168 (Deoxyribonucleic acid)

SMILES for CFc000227168 (Deoxyribonucleic acid)

INCHI for CFc000227168 (Deoxyribonucleic acid)

Structure for CFc000227168 (Deoxyribonucleic acid)

3D Structure for CFc000227168 (Deoxyribonucleic acid)