ChemFOnt: Showing chemical card for [2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000135445)

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

CFc000135445

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₀H₁₅N₅O₁₃P₂S

Average Molecular Weight

507.26

Monoisotopic Molecular Weight

506.986230733

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(28-31(22,23)24)6(27-30(19,20)21)4(26-10)1-25-29(16,17)18/h2-4,6-7,10H,1H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)(H,22,23,24)

InChI Key

PVJOTZVAEZFIAN-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
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Sugar acid
Monoalkyl phosphate
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Alkyl phosphate
Pyrimidine
Imidolactam
Sulfuric acid ester
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Organic sulfuric acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen 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	5.66 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-5.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	275.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.93 m³·mol⁻¹	ChemAxon
Polarizability	39.41 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

HMDB0155037

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)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000135445)

MOL for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000135445 ([2-(6-amino-9H-purin-9-yl)-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)