Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 13:49:40 UTC |
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Update Date | 2016-11-09 01:23:26 UTC |
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Accession Number | CHEM045932 |
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Identification |
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Common Name | Homosildenafil |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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5-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulphonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-D]pyrimidin-7-one | Generator | Citrate, sildenafil | MeSH | Lactate, sildenafil | MeSH | Revatio | MeSH | Sildenafil, desmethyl | MeSH | NCX-911 | MeSH | Viagra | MeSH | Sildenafil | MeSH | Desmethylsildenafil | MeSH | Hydroxyhomosildenafil | MeSH | Sildenafil citrate | MeSH | Sildenafil lactate | MeSH | 1-((3-(6,7-dihydro-1-Methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-D)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate | MeSH | Nitrate, sildenafil | MeSH | Acetildenafil | MeSH | Sildenafil nitrate | MeSH | NCX 911 | MeSH | Desmethyl sildenafil | MeSH |
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Chemical Formula | C23H32N6O4S |
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Average Molecular Mass | 488.610 g/mol |
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Monoisotopic Mass | 488.221 g/mol |
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CAS Registry Number | 642928-07-2 |
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IUPAC Name | 5-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one |
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Traditional Name | 5-[2-ethoxy-5-(4-ethylpiperazin-1-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one |
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SMILES | CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 |
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InChI Identifier | InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) |
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InChI Key | MJEXYQIZUOHDGY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonamides |
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Direct Parent | Benzenesulfonamides |
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Alternative Parents | |
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Substituents | - Benzenesulfonamide
- Pyrazolopyrimidine
- Benzenesulfonyl group
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Pyrimidone
- N-alkylpiperazine
- Pyrimidine
- 1,4-diazinane
- Organosulfonic acid amide
- Piperazine
- Sulfonyl
- Azole
- Organosulfonic acid or derivatives
- Heteroaromatic compound
- Vinylogous amide
- Pyrazole
- Organic sulfonic acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Azacycle
- Organoheterocyclic compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-9304600000-b9b2a8f50da43b31b2ab | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0002900000-bd56be0f008cdfe2c46b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01w0-2536900000-0dd4606fe87902bec5a1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02t9-3191100000-2649e932db1f862d68f3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-8cc262ac6bcc8c3a89ff | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06vr-0201900000-9257fc3be9e1a8628e95 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03fs-4905200000-a2fc85998c15b04fb493 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000900000-544de06c7e1000f39842 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000900000-3134b78d8e7405b27dcd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03xr-6401900000-c8f841606874b934f351 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-b781fd257cef5409ec9e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-5241fe5b79f3bab647bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-0132900000-338752d4b53017f603d9 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 24756844 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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