ChemFOnt: Showing chemical card for 2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid (CFc000140453)

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

CFc000140453

Molecule Identification

Common Name

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

Definition

2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]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-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate	Generator

Chemical Formula

C₂₀H₂₆N₅O₁₇P

Average Molecular Weight

639.42

Monoisotopic Molecular Weight

639.106131395

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1OC1OC(C(O)C(O)C1O)C(O)=O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C20H26N5O17P/c26-7(27)1-5(18(32)33)24-15-8-16(22-3-21-15)25(4-23-8)17-13(9(28)6(40-17)2-39-43(36,37)38)41-20-12(31)10(29)11(30)14(42-20)19(34)35/h3-6,9-14,17,20,28-31H,1-2H2,(H,26,27)(H,32,33)(H,34,35)(H,21,22,24)(H2,36,37,38)

InChI Key

FPTKXRPXFXTVIR-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
1-o-glucuronide
O-glucuronide
Aspartic acid or derivatives
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
6-alkylaminopurine
Monosaccharide phosphate
6-aminopurine
Alpha-amino acid or derivatives
Imidazopyrimidine
Tricarboxylic acid or derivatives
Purine
Monoalkyl phosphate
Beta-hydroxy acid
Aminopyrimidine
Secondary aliphatic/aromatic amine
Imidolactam
Pyrimidine
Hydroxy acid
Organic phosphoric acid derivative
Alkyl phosphate
Monosaccharide
Oxane
Pyran
N-substituted imidazole
Phosphoric acid ester
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Amino acid
Secondary alcohol
Amino acid or derivatives
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
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	3.45 g/L	ALOGPS
logP	-2	ALOGPS
logP	-6.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	342.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	128.46 m³·mol⁻¹	ChemAxon
Polarizability	53.94 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

HMDB0160045

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-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid (CFc000140453)

MOL for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D MOL for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D SDF for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D-SDF for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

PDB for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D PDB for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

SMILES for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

INCHI for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

Structure for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)

3D Structure for CFc000140453 (2-[(9-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid)