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· · COA & SDS Disponible para cada producto · Same-day shipping on in-stock items WAY-300062 - ≥98% , CAS No.330990-68-6
Synonyms
Oprea1_053803 | 7-allyl-8-(benzylthio)-3-methyl-3,7-dihydro-1H-purine-2,6-dione | F3164-0713 | 8-(benzylsulfanyl)-3-methyl-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione | DTXSID401320439 | HMS2823K18 | Oprea1_589374 | STK833904 | SMR000513401 | 8-ben
Shipped In
Ice chest + Ice pads
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Store at -20°C Ships Ice chest + Ice pads 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.
Descripción general Mycobacterium tuberculosis shikimate kinase inhibitors
Specifications Sinónimos
Oprea1_053803 | 7-allyl-8-(benzylthio)-3-methyl-3,7-dihydro-1H-purine-2,6-dione | F3164-0713 | 8-(benzylsulfanyl)-3-methyl-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione | DTXSID401320439 | HMS2823K18 | Oprea1_589374 | STK833904 | SMR000513401 | 8-ben
Especificaciones y pureza
≥98%
Condiciones de almacenamiento de almacenamiento
Store at -20°C
Enviado en
Ice chest + Ice pads
Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.
Propiedades del producto Nombres e identificadores Sonrisas canónicas
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3)CC=C
IUPAC Name
8-benzylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
InChIKey
JVDFMDMDVXFQIR-UHFFFAOYSA-N
INCHI
1S/C16H16N4O2S/c1-3-9-20-12-13(19(2)15(22)18-14(12)21)17-16(20)23-10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,21,22)
Isómeros SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3)CC=C
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 Clase 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 Descripción 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.
Estructura 3D Objetivos asociados (humanos) Objetivos asociados (no humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas DMSO (mM) Solubilidad máxima 10 Peso molecular 328.400 g/mol XLogP3 2.500 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4 Rotatable Bond Count 5 Exact Mass 328.099 Da Monoisotopic Mass 328.099 Da Topological Polar Surface Area 92.500 Ų Heavy Atom Count 23 Formal Charge 0 Complexity 481.000 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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