ChemFOnt: Showing chemical card for 2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid (CFc000140457)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:30 UTC

Chemfont ID

CFc000140457

Molecule Identification

Common Name

2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid

Definition

2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on 2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate	Generator
2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulphooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate	Generator
2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulphooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid	Generator

Chemical Formula

C₁₄H₁₈N₅O₁₄PS

Average Molecular Weight

543.35

Monoisotopic Molecular Weight

543.030858452

IUPAC Name

2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid

Traditional Name

2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}purin-6-yl)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1OS(O)(=O)=O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C14H18N5O14PS/c20-7(21)1-5(14(23)24)18-11-8-12(16-3-15-11)19(4-17-8)13-10(33-35(28,29)30)9(22)6(32-13)2-31-34(25,26)27/h3-6,9-10,13,22H,1-2H2,(H,20,21)(H,23,24)(H,15,16,18)(H2,25,26,27)(H,28,29,30)

InChI Key

CGMGBIURUCPHNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Aspartic acid or derivatives
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Alpha-amino acid or derivatives
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Pyrimidine
Alkyl phosphate
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Tetrahydrofuran
Azole
Heteroaromatic compound
Organic sulfuric acid or derivatives
Imidazole
Secondary alcohol
Amino acid or derivatives
Amino acid
Carboxylic acid
Carboxylic acid derivative
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.15 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-5.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	3.81	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	290.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.17 m³·mol⁻¹	ChemAxon
Polarizability	44.56 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

HMDB0160049

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid (CFc000140457)

MOL for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D MOL for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D SDF for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D-SDF for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

PDB for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D PDB for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

SMILES for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

INCHI for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

Structure for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D Structure for CFc000140457 (2-[(9-{4-hydroxy-5-[(phosphonooxy)methyl]-3-(sulfooxy)oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)