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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione , CAS No.M668346
Synonyms
3-methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione | SMR000009277 | 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione | 3-Methyl-7-pentyl-8-phenethylsulfanyl-3,7-dihydro-purine-2,6-dione | MLS-0018316.0001 | MLS000035808 | MLS002536257 | ML
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Why this grade for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
3-methyl-7-pentyl-8-(2-phenylethylthio)purine-2, 6-dione | SMR000009277 | 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2, 6-dione | 3-Methyl-7-pentyl-8-phenethylsulfanyl-3, 7-dihydro-purine-2, 6-dione | MLS-0018316.0001 | MLS000035808 | MLS002536257 | ML
Product Properties Names and Identifiers Canonical Smiles CCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C IUPAC Name 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione InChIKey ZNKHQWGJWCXYRV-UHFFFAOYSA-N INCHI 1S/C19H24N4O2S/c1-3-4-8-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25) Isomeric SMILES CCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C PubChem CID 647508 Molecular Weight 372.5
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Imidazopyrimidines Subclass Purines and purine derivatives Intermediate Tree Nodes Not available Direct Parent Xanthines Alternative Parents 6-oxopurines Alkaloids and derivatives Alkylarylthioethers Pyrimidones Benzene and substituted derivatives N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Azacyclic compounds Sulfenyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Pyrimidone - Alkylarylthioether - N-substituted imidazole - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Lactam - Urea - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 372.500 g/mol XLogP3 3.900 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4 Rotatable Bond Count 8 Exact Mass 372.162 Da Monoisotopic Mass 372.162 Da Topological Polar Surface Area 92.500 Ų Heavy Atom Count 26 Formal Charge 0 Complexity 498.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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