ChemFOnt: Showing chemical card for Cytidylyl-(5'-3')-5'-inosinic acid homopolymer (CFc000236191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:30 UTC

Chemfont ID

CFc000236191

Molecule Identification

Common Name

Cytidylyl-(5'-3')-5'-inosinic acid homopolymer

Definition

({3-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl}methoxy)phosphonic acid belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage. Based on a literature review very few articles have been published on ({3-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl}methoxy)phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({3-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl}methoxy)phosphonate	Generator
Cytidylyl-(5'-3')-5'-inosinate homopolymer	Generator

Chemical Formula

C₁₉H₂₅N₇O₁₅P₂

Average Molecular Weight

653.391

Monoisotopic Molecular Weight

653.088387129

IUPAC Name

({3-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-hydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl}methoxy)phosphonic acid

Traditional Name

[3-({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OC2C(COP(O)(O)=O)OC(C2O)N2C=NC3=C2N=CNC3=O)C(O)C1O

InChI Identifier

InChI=1S/C19H25N7O15P2/c20-9-1-2-25(19(31)24-9)17-12(28)11(27)7(39-17)3-38-43(35,36)41-14-8(4-37-42(32,33)34)40-18(13(14)29)26-6-23-10-15(26)21-5-22-16(10)30/h1-2,5-8,11-14,17-18,27-29H,3-4H2,(H,35,36)(H2,20,24,31)(H,21,22,30)(H2,32,33,34)

InChI Key

AMPGKCGKDFMFND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(3'->5')-dinucleotides and analogues

Sub Class

(3'->5')-dinucleotides

Direct Parent

(3'->5')-dinucleotides

Alternative Parents

Substituents

(3'->5')-dinucleotide
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Pyrimidine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Hypoxanthine
6-oxopurine
Purine
Imidazopyrimidine
Dialkyl phosphate
Monoalkyl phosphate
Pyrimidone
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.38 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.14	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	319.64 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.84 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	5	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

HMDB0256667

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 Cytidylyl-(5'-3')-5'-inosinic acid homopolymer (CFc000236191)

MOL for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D MOL for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D SDF for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D-SDF for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

PDB for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D PDB for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

SMILES for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

INCHI for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

Structure for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)

3D Structure for CFc000236191 (Cytidylyl-(5'-3')-5'-inosinic acid homopolymer)