ChemFOnt: Showing chemical card for (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid (CFc000237682)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:14 UTC

Chemfont ID

CFc000237682

Molecule Identification

Common Name

(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid

Definition

(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoate	Generator
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulphanylbutanoate	Generator
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulphanylbutanoic acid	Generator
2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoate	HMDB
2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulphanylbutanoate	HMDB
2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulphanylbutanoic acid	HMDB

Chemical Formula

C₁₄H₂₀N₆O₅S

Average Molecular Weight

384.41

Monoisotopic Molecular Weight

384.121588942

IUPAC Name

2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoic acid

Traditional Name

2-({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C14H20N6O5S/c15-11-8-12(18-4-17-11)20(5-19-8)13-10(22)9(21)7(25-13)3-16-6(1-2-26)14(23)24/h4-7,9-10,13,16,21-22,26H,1-3H2,(H,23,24)(H2,15,17,18)

InChI Key

OGWCNDUDLPSSLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
6-aminopurine
Alpha-amino acid or derivatives
Alpha-amino acid
Purine
Imidazopyrimidine
Aminopyrimidine
Hydroxy fatty acid
Thia fatty acid
N-substituted imidazole
Pyrimidine
Monosaccharide
Imidolactam
Fatty acyl
Azole
Heteroaromatic compound
Oxolane
Imidazole
Secondary alcohol
Amino acid
1,2-diol
Amino acid or derivatives
Monocarboxylic acid or derivatives
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Alkylthiol
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Amine
Primary amine
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.91 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-3.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.64 m³·mol⁻¹	ChemAxon
Polarizability	38.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258158

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15990971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17834712

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid (CFc000237682)

MOL for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D MOL for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D SDF for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D-SDF for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

PDB for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D PDB for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

SMILES for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

INCHI for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

Structure for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D Structure for CFc000237682 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)