ContaminantDB: ppGpp

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

Record Information

Version

1.0

Creation Date

2016-05-27 02:00:21 UTC

Update Date

2016-11-09 01:22:39 UTC

Accession Number

CHEM042379

Identification

Common Name

ppGpp

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-Hydroxy-4-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl)-2-imino-3,9-dihydro-2H-purin-6-olic acid	Generator

Chemical Formula

C₁₀H₁₂N₅O₁₇P₄

Average Molecular Mass

598.122 g/mol

Monoisotopic Mass

597.921 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-2-({[(hydrogen phosphonatooxy)phosphinato]oxy}methyl)-4-hydroxyoxolan-3-yl phosphonato]oxy}phosphonate

Traditional Name

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-{[(hydrogen phosphonatooxyphosphinato)oxy]methyl}-4-hydroxyoxolan-3-yl phosphonato]oxyphosphonate

SMILES

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

InChI Identifier

InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-5

InChI Key

BUFLLCUFNHESEH-UHFFFAOYSA-I

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a base derivative (GUANOSINE-5DP-3DP )
a purine-related compound (GUANOSINE-5DP-3DP )

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	15.5 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-3.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	355.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.5 m³·mol⁻¹	ChemAxon
Polarizability	42.85 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

HMDB0304468

FooDB ID

FDB031125

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

ppGpp (CHEM042379)

Structure for CHEM042379: ppGpp