ContaminantDB: GDP-guluronate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:55:36 UTC

Update Date

2016-11-09 01:22:38 UTC

Accession Number

CHEM042239

Identification

Common Name

GDP-guluronate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-{3,4-dihydroxy-5-[({hydroxy[(2,3,4,5-tetrahydroxy-6-oxohexanoyl)oxy]phosphoryl phosphonato}oxy)methyl]oxolan-2-yl}-2-imino-3,9-dihydro-2H-purin-6-olic acid	Generator
GDP-Guluronic acid	Generator

Chemical Formula

C₁₆H₂₁N₅O₁₇P₂

Average Molecular Mass

617.311 g/mol

Monoisotopic Mass

617.042 g/mol

CAS Registry Number

Not Available

IUPAC Name

({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)[(2,3,4,5-tetrahydroxy-6-oxohexanoyl)oxy]phosphinate

Traditional Name

{[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(2,3,4,5-tetrahydroxy-6-oxohexanoyl)oxyphosphinate

SMILES

NC1=NC2=C(N=CN2C2OC(COP([O-])(=O)OP([O-])(=O)OC(=O)C(O)C(O)C(O)C(O)C=O)C(O)C2O)C(=O)N1

InChI Identifier

InChI=1S/C16H23N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H,31,32)(H,33,34)(H3,17,19,20,29)/p-2

InChI Key

JMGRTSWUCIVEIG-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
6-oxopurine
Imidazopyrimidine
Purine
Beta-hydroxy acid
Aminopyrimidine
Acyl phosphate
Pyrimidone
Beta-hydroxy aldehyde
Hydroxy acid
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Alpha-hydroxyaldehyde
Tetrahydrofuran
Azole
Heteroaromatic compound
Vinylogous amide
Imidazole
Secondary alcohol
Amino acid or derivatives
Carboxylic acid salt
Lactam
Polyol
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Organic salt
Alcohol
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Primary amine
Organic anion
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	8.11 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-6.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.27	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	358 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	117.84 m³·mol⁻¹	ChemAxon
Polarizability	50.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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

HMDB0304365

FooDB ID

FDB030876

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

Not Available

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

GDP-guluronate (CHEM042239)

Structure for CHEM042239: GDP-guluronate