Guanosine-2',3'-cyclophosphorothioate
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Identification
- Generic Name
- Guanosine-2',3'-cyclophosphorothioate
- DrugBank Accession Number
- DB03178
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 361.271
Monoisotopic: 361.024590343 - Chemical Formula
- C10H12N5O6PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGuanyl-specific ribonuclease Sa Not Available Streptomyces aureofaciens - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 38557-85-6
- InChI Key
- QZEROIIFJLCOOE-FHIGPPGSSA-N
- InChI
- InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22+/m1/s1
- IUPAC Name
- 9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-2H-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-3H-purin-6-one
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](CO)[C@@]2([H])O[P@](O)(=S)O[C@@]12[H]
References
- General References
- Not Available
- External Links
- PDB Entries
- 1gsp / 1rsn / 2gsp / 3d5i / 3gsp / 4gsp / 7gsp
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 2.25 mg/mL ALOGPS logP -0.24 ALOGPS logP -1 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.71 Chemaxon pKa (Strongest Basic) 3.01 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 153.45 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 79.27 m3·mol-1 Chemaxon Polarizability 31.28 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8626 Blood Brain Barrier + 0.9098 Caco-2 permeable - 0.6737 P-glycoprotein substrate Non-substrate 0.8251 P-glycoprotein inhibitor I Non-inhibitor 0.94 P-glycoprotein inhibitor II Non-inhibitor 0.9887 Renal organic cation transporter Non-inhibitor 0.9356 CYP450 2C9 substrate Non-substrate 0.8065 CYP450 2D6 substrate Non-substrate 0.8176 CYP450 3A4 substrate Non-substrate 0.5973 CYP450 1A2 substrate Non-inhibitor 0.8029 CYP450 2C9 inhibitor Non-inhibitor 0.8328 CYP450 2D6 inhibitor Non-inhibitor 0.8968 CYP450 2C19 inhibitor Non-inhibitor 0.8459 CYP450 3A4 inhibitor Non-inhibitor 0.8389 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9645 Ames test Non AMES toxic 0.6256 Carcinogenicity Non-carcinogens 0.6867 Biodegradation Not ready biodegradable 0.9888 Rat acute toxicity 2.4496 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.987 hERG inhibition (predictor II) Non-inhibitor 0.8976
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-5ed26ecca78e2dee8755 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-5794e543d6bbde53b73b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-0908000000-3a4d492f6527e78835aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0009000000-0c95a422c0f358e0a303 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1809000000-a01e54e2426fbbbd9555 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1902000000-cad40d1a6c51ed174246 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.97871 predictedDeepCCS 1.0 (2019) [M+H]+ 180.37428 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.21535 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGuanyl-specific ribonuclease Sa
- Kind
- Protein
- Organism
- Streptomyces aureofaciens
- Pharmacological action
- Unknown
- General Function
- Rna binding
- Specific Function
- Not Available
- Gene Name
- rnaSA
- Uniprot ID
- P05798
- Uniprot Name
- Guanyl-specific ribonuclease Sa
- Molecular Weight
- 10575.465 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52