ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid (CFc000135444)

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

CFc000135444

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₃N₅O₁₆P₂

Average Molecular Weight

603.327

Monoisotopic Molecular Weight

603.061503677

IUPAC Name

3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]purin-6-yl}amino)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(OP(O)(O)=O)C(COP(O)(O)=O)OC1N1C=NC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C16H23N5O16P2/c22-6-7(23)11(16(26)27)36-14(8(6)24)20-12-5-13(18-2-17-12)21(3-19-5)15-9(25)10(37-39(31,32)33)4(35-15)1-34-38(28,29)30/h2-4,6-11,14-15,22-25H,1H2,(H,26,27)(H,17,18,20)(H2,28,29,30)(H2,31,32,33)

InChI Key

MGCRACYEFXHJHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
N-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Beta-hydroxy acid
Secondary aliphatic/aromatic amine
Imidolactam
Alkyl phosphate
Hydroxy acid
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyran
Pyrimidine
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Secondary alcohol
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Polyol
Azacycle
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Amine
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen 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	4.98 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-6.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.7	ChemAxon
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	325.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.96 m³·mol⁻¹	ChemAxon
Polarizability	49.82 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

HMDB0155036

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 3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid (CFc000135444)

MOL for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D MOL for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D SDF for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D-SDF for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

PDB for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D PDB for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

SMILES for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

INCHI for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

Structure for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D Structure for CFc000135444 (3,4,5-trihydroxy-6-({9-[3-hydroxy-4-(phosphonooxy)-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)