ContaminantDB: DISODIUM INOSINATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:43 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005481

Identification

Common Name

DISODIUM INOSINATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-9H-purin-6-olic acid	Generator

Chemical Formula

C₁₀H₁₁N₄O₈P

Average Molecular Mass

346.193 g/mol

Monoisotopic Mass

346.033 g/mol

CAS Registry Number

4691-65-0

IUPAC Name

9-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-9H-purin-6-olate

Traditional Name

9-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}purin-6-olate

SMILES

OC1C(COP(O)([O-])=O)OC(C1O)N1C=NC2=C1N=CN=C2[O-]

InChI Identifier

InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2

InChI Key

GRSZFWQUAKGDAV-UHFFFAOYSA-L

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
Glycosyl compound
N-glycosyl compound
6-oxopurine
Pentose monosaccharide
Hypoxanthine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Pyrimidone
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Alkyl phosphate
Pyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
1,2-diol
Oxacycle
Azacycle
Organic alkali metal salt
Organoheterocyclic compound
Organic salt
Amine
Organic sodium salt
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic zwitterion
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.3 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	185.94 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.78 m³·mol⁻¹	ChemAxon
Polarizability	28.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1109000000-8f7946160f1eabe238e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-9517000000-15ac894d282b12323662	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9600000000-66d040d930939ba2bfb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1009000000-13a4e102e03da91fc815	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003s-9002000000-7d8face8574aa354f8a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003s-9000000000-1bf711cada9b5adb6d92	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3389954

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

DISODIUM INOSINATE (CHEM005481)

Structure for CHEM005481: DISODIUM INOSINATE