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· · COA & SDS available for every product · Same-day shipping on in-stock items 8-Mercaptocaffeine , CAS No.M668496
Synonyms
8-Mercaptocaffeine | CAFFEINE, 8-MERCAPTO- | NSC11258 | DTXSID90170761 | BDBM50240932 | NSC 11258 | NSC-11258 | AKOS000291422 | EN300-9487632 | SR-01000418040 | SR-01000418040-1 | 8-Mercapto-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione | 1,3,7-trimethy
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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
8-Mercaptocaffeine | CAFFEINE, 8-MERCAPTO- | NSC11258 | DTXSID90170761 | BDBM50240932 | NSC 11258 | NSC-11258 | AKOS000291422 | EN300-9487632 | SR-01000418040 | SR-01000418040-1 | 8-Mercapto-1, 3, 7-trimethyl-3, 7-dihydro-1H-purine-2, 6-dione | 1, 3, 7-trimethy
Product Properties Names and Identifiers Canonical Smiles CN1C2=C(NC1=S)N(C(=O)N(C2=O)C)C IUPAC Name 1,3,7-trimethyl-8-sulfanylidene-9H-purine-2,6-dione InChIKey PBFGLXCHNDQITC-UHFFFAOYSA-N INCHI 1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15) Isomeric SMILES CN1C2=C(NC1=S)N(C(=O)N(C2=O)C)C Molecular Weight 226.26 Reaxy-Rn 220590 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=220590&ln=
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 Purinethiones 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Imidazolethiones Vinylogous amides Heteroaromatic compounds Ureas Thioureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Xanthine - 6-oxopurine - Purinethione - Purinone - Alkaloid or derivatives - Pyrimidone - Imidazole-2-thione - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Azole - Vinylogous amide - Imidazole - Urea - Thiourea - Lactam - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 226.260 g/mol XLogP3 0.200 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 0 Exact Mass 226.052 Da Monoisotopic Mass 226.052 Da Topological Polar Surface Area 88.000 Ų Heavy Atom Count 15 Formal Charge 0 Complexity 417.000 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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