ChemFOnt: Showing chemical card for Se-Adenosyl-L-selenohomocysteine (CFc000042938)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:43 UTC

Chemfont ID

CFc000042938

Molecule Identification

Common Name

Se-Adenosyl-L-selenohomocysteine

Definition

Se-Adenosyl-L-selenohomocysteine is classified as a member of the 5'-deoxyribonucleosides. 5'-deoxyribonucleosides are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom.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. Se-Adenosyl-L-selenohomocysteine is considered to be slightly soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Se-adenosylselenohomocysteine	ChEBI
Se-adenosyl-L-selenohomocysteine	ChEBI

Chemical Formula

C₁₄H₂₀N₆O₅Se

Average Molecular Weight

431.31

Monoisotopic Molecular Weight

432.066039608

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC[Se]C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O

InChI Identifier

InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

InChI Key

UVSMMLABJBJNGH-WFMPWKQPSA-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 These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom.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
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Imidazopyrimidine
Purine
Aminopyrimidine
Imidolactam
Pyrimidine
Monosaccharide
N-substituted imidazole
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary alcohol
1,2-diol
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Selenoether
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Organoselenium compound
Primary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

selenoamino acid (CHEBI:77028 )
adenosines (CHEBI:77028 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062526)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.42 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-5.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.31	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.04 m³·mol⁻¹	ChemAxon
Polarizability	36.6 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

HMDB0062526

DrugBank ID

DB03423

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

446317

PDB ID

SAI

ChEBI ID

77028

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Se-Adenosyl-L-selenohomocysteine (CFc000042938)

MOL for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

3D MOL for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

3D SDF for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

3D-SDF for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

PDB for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

3D PDB for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

SMILES for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

INCHI for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

Structure for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)

3D Structure for CFc000042938 (Se-Adenosyl-L-selenohomocysteine)