Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 13:49:46 UTC |
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Update Date | 2016-11-09 01:23:26 UTC |
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Accession Number | CHEM045934 |
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Identification |
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Common Name | Hydroxyhomo sildenafil |
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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-(2-hydroxyethyl)piperazin-1-yl]sulphonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-D]pyrimidin-7-one | Generator | NCX 911 | MeSH | Desmethyl sildenafil | MeSH | Homosildenafil | MeSH | Citrate, sildenafil | MeSH | Revatio | 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 | Acetildenafil | MeSH | Sildenafil nitrate | MeSH | NCX-911 | MeSH | Sildenafil | MeSH | Lactate, sildenafil | MeSH | Nitrate, sildenafil | MeSH | Viagra | MeSH | Sildenafil citrate | MeSH | Sildenafil, desmethyl | MeSH | Desmethylsildenafil | MeSH | Sildenafil lactate | MeSH |
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Chemical Formula | C23H32N6O5S |
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Average Molecular Mass | 504.610 g/mol |
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Monoisotopic Mass | 504.215 g/mol |
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CAS Registry Number | 139755-85-4 |
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IUPAC Name | 5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-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(CCO)CC1 |
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InChI Identifier | InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) |
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InChI Key | NEYKRKVLEWKOBI-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
- Piperazine
- Organosulfonic acid amide
- Pyrazole
- Azole
- Heteroaromatic compound
- Sulfonyl
- Vinylogous amide
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- 1,2-aminoalcohol
- Tertiary amine
- Tertiary aliphatic amine
- Alkanolamine
- Ether
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Amine
- Organosulfur compound
- Organic nitrogen compound
- Organic oxygen compound
- Primary alcohol
- 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 (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0103690000-0e4fe87d4003f3d93d60 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06ri-6726930000-39910d39539963a68df1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02t9-3291200000-1f3fbd078fcf66588f9d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000790000-5d61dd951ac0ca84c12d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kdl-0201910000-3a35cf9a615f93bbcf1b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01oy-4905300000-fff5cb9109a7593fed7b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000090000-74721b5ce228645d5d0d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0001890000-692a9523b78727f0f671 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01u9-3307900000-894cc4142ddee721d1ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000390000-205bb5f7a773e291f5cb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0000900000-465d9eec576866a1ae8d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-0123900000-7cd6c69a1572f76e8439 | 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 | 4742795 |
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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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