ChemFOnt: Showing chemical card for 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid (CFc000237099)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:11 UTC

Chemfont ID

CFc000237099

Molecule Identification

Common Name

3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid

Definition

3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid, also known as 3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoate, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate	Generator
3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoate	HMDB

Chemical Formula

C₂₄H₃₁N₇O₇

Average Molecular Weight

529.554

Monoisotopic Molecular Weight

529.228496366

IUPAC Name

3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-9H-purin-2-yl)amino]ethyl}phenyl)propanoic acid

Traditional Name

3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}purin-2-yl)amino]ethyl}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N

InChI Identifier

InChI=1S/C24H31N7O7/c1-2-30(12-32)22(37)19-17(35)18(36)23(38-19)31-11-27-16-20(25)28-24(29-21(16)31)26-10-9-14-5-3-13(4-6-14)7-8-15(33)34/h3-6,11-12,17-19,22-23,35-37H,2,7-10H2,1H3,(H,33,34)(H3,25,26,28,29)

InChI Key

XGEUXUWQOHFDSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
3-phenylpropanoic-acid
Glycosyl compound
N-glycosyl compound
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Azole
Oxolane
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
1,2-diol
Carboxamide group
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
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	0.53 g/L	ALOGPS
logP	0.6	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	5.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.18 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.9 m³·mol⁻¹	ChemAxon
Polarizability	55.29 Å³	ChemAxon
Number of Rings	4	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

HMDB0257575

DrugBank ID

Not Available

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

76129008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid (CFc000237099)

MOL for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D MOL for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D SDF for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D-SDF for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

PDB for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D PDB for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

SMILES for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

INCHI for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

Structure for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D Structure for CFc000237099 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)