Guanosine 5'-diphosphate 2':3'-cyclic monophosphate
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Identification
- Generic Name
- Guanosine 5'-diphosphate 2':3'-cyclic monophosphate
- DrugBank Accession Number
- DB02836
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 505.1651
Monoisotopic: 504.980095095 - Chemical Formula
- C10H14N5O13P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenylosuccinate synthetase Not Available Escherichia coli (strain K12) UBifunctional (p)ppGpp synthase/hydrolase RelA Not Available Streptococcus dysgalactiae subsp. equisimilis - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound 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
- 2',3'-cyclic purine nucleotides / Ribonucleoside 3'-phosphates / Pentose phosphates / 6-oxopurines / Hypoxanthines / Organic pyrophosphates / Monosaccharide phosphates / Pyrimidones / Aminopyrimidines and derivatives / Monoalkyl phosphates show 11 more
- Substituents
- 1,3_dioxaphospholane / 2',3'-cyclic purine ribonucleotide / 6-oxopurine / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound show 29 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NGYWTCOGOZELRS-UUOKFMHZSA-N
- InChI
- InChI=1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1
- IUPAC Name
- [({[(3aR,4R,6R,6aR)-6-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-2H-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]2([H])O[P@](O)(=O)O[C@@]12[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444825
- PubChem Substance
- 46508518
- ChemSpider
- 392639
- ZINC
- ZINC000016051591
- PDBe Ligand
- GPX
- PDB Entries
- 1ch8 / 1vj7
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.92 mg/mL ALOGPS logP -0.42 ALOGPS logP -2.7 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) -0.2 Chemaxon pKa (Strongest Basic) 2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 263.58 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 93.03 m3·mol-1 Chemaxon Polarizability 38.21 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6564 Blood Brain Barrier + 0.9474 Caco-2 permeable - 0.7399 P-glycoprotein substrate Non-substrate 0.6835 P-glycoprotein inhibitor I Non-inhibitor 0.9321 P-glycoprotein inhibitor II Non-inhibitor 0.9611 Renal organic cation transporter Non-inhibitor 0.9467 CYP450 2C9 substrate Non-substrate 0.8647 CYP450 2D6 substrate Non-substrate 0.8343 CYP450 3A4 substrate Non-substrate 0.5882 CYP450 1A2 substrate Non-inhibitor 0.8589 CYP450 2C9 inhibitor Non-inhibitor 0.8915 CYP450 2D6 inhibitor Non-inhibitor 0.8847 CYP450 2C19 inhibitor Non-inhibitor 0.8991 CYP450 3A4 inhibitor Non-inhibitor 0.9154 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9748 Ames test Non AMES toxic 0.8391 Carcinogenicity Non-carcinogens 0.886 Biodegradation Not ready biodegradable 0.9577 Rat acute toxicity 2.4828 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9814 hERG inhibition (predictor II) Non-inhibitor 0.8653
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.40562 predictedDeepCCS 1.0 (2019) [M+H]+ 179.80142 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.71394 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenylosuccinate synthetase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
- Gene Name
- purA
- Uniprot ID
- P0A7D4
- Uniprot Name
- Adenylosuccinate synthetase
- Molecular Weight
- 47344.585 Da
References
- Kind
- Protein
- Organism
- Streptococcus dysgalactiae subsp. equisimilis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- In eubacteria ppGpp (guanosine 3'-diphosphate 5-' diphosphate) is a mediator of the stringent response that coordinates a variety of cellular activities in response to changes in nutritional abunda...
- Gene Name
- relA
- Uniprot ID
- Q54089
- Uniprot Name
- Bifunctional (p)ppGpp synthase/hydrolase RelA
- Molecular Weight
- 83912.61 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52