ChemFOnt: Showing chemical card for [2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid (CFc000135450)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:23 UTC

Chemfont ID

CFc000135450

Molecule Identification

Common Name

[2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid

Definition

[2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on [2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonate	Generator
[2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulphonate	Generator
[2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₄N₅O₁₀PS

Average Molecular Weight

427.28

Monoisotopic Molecular Weight

427.019899843

IUPAC Name

[2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(CO)C(OP(O)(O)=O)C3OS(O)(=O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(4(1-16)23-10)24-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H,20,21,22)

InChI Key

CEMKWPKDEIMIPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

Ribonucleoside 3'-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Sugar acid
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Phosphoric acid ester
Imidolactam
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl phosphate
Sulfuric acid ester
Alkyl sulfate
Heteroaromatic compound
Organic sulfuric acid or derivatives
Tetrahydrofuran
Azole
Imidazole
Organoheterocyclic compound
Oxacycle
Azacycle
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organic nitrogen compound
Amine
Primary amine
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	3.86 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-5.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	229.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.06 m³·mol⁻¹	ChemAxon
Polarizability	34.74 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

HMDB0155042

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-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid (CFc000135450)

MOL for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000135450 ([2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-3-yl]oxidanesulfonic acid)