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GYY4137 parent molecule   Click here for help

GtoPdb Ligand ID: 9808

Synonyms: GYY4137
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This is the parent molecule of a slow-release H2S donating molecule. It is used experimentally as the morpholine salt, morpholin-4-ium 4 methoxyphenyl(morpholino) phosphinodithioate (PubChem CID 53393943) [1], which is used as a pharmacological tool compound to study the biological functions of H2S in vitro and in vivo. H2S is a gasotransmitter that exhibits vasodilator and anti-hypertensive activity, and has anti-inflammatory effects.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 102.4
Molecular weight 289.04
XLogP 3.12
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES COc1ccc(cc1)P(=S)(N1CCOCC1)S
Isomeric SMILES COc1ccc(cc1)P(=S)(N1CCOCC1)S
InChI InChI=1S/C11H16NO2PS2/c1-13-10-2-4-11(5-3-10)15(16,17)12-6-8-14-9-7-12/h2-5H,6-9H2,1H3,(H,16,17)
InChI Key QDSAKNAFJWRQIV-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4-methoxyphenyl)-morpholin-4-yl-sulfanyl-sulfanylidene-$l^{5}-phosphane
Synonyms Click here for help
GYY4137
Database Links Click here for help
GtoPdb PubChem SID 354702280
PubChem CID 53393943
Search Google for chemical match using the InChIKey QDSAKNAFJWRQIV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QDSAKNAFJWRQIV
UniChem Compound Search for chemical match using the InChIKey QDSAKNAFJWRQIV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QDSAKNAFJWRQIV-UHFFFAOYSA-N