Theophylline, 8-((2-pyridylmethyl)thio)-2-thio- , CAS No.6466-14-4

CAS: 6466-14-4 Cat. No.: T668002 Molecular Weight: 319.4

COA

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Theophylline, 8-((2-pyridylmethyl)thio)-2-thio- - CAS No(6466-14-4) by Aladdin Scientific

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Synonyms

Theophylline, 8-((2-pyridylmethyl)thio)-2-thio- | NSC99663 | NSC-99663 | BA0N835VZI | MLS000737208 | 8-((2-Pyridylmethyl)thio)-2-thiotheophylline | 8-[(2-Pyridylmethyl)thio]-2-thiotheophylline | Theophylline, 8-[(2-pyridylmethyl)thio]-2-thio- | 1,2,3,9-Te

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

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

Storage

Room temperature

Product Properties

ALogP	1.5

Names and Identifiers

Canonical Smiles	CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SCC3=CC=CC=N3
IUPAC Name	1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one
InChIKey	JEQRSEYZISVMFU-UHFFFAOYSA-N
INCHI	1S/C13H13N5OS2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)21-7-8-5-3-4-6-14-8/h3-6H,7H2,1-2H3,(H,15,16)
Isomeric SMILES	CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SCC3=CC=CC=N3
Molecular Weight	319.4
Reaxy-Rn	1156851
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1156851&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.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Imidazopyrimidines
    - Subclass Purines and purine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Thioxanthines
Alternative Parents	6-oxopurines Pyrimidones Pyrimidinethiones Alkylarylthioethers Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Imidazoles Thioureas Lactams Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Thioxanthine - 6-oxopurine - Purinone - Aryl thioether - Alkylarylthioether - Pyrimidinethione - Pyrimidone - Pyridine - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as thioxanthines. These are organic polycyclic compounds containing a thioxanthine moiety, which is an aromatic bicyclic structure derived from xanthine by replacing a carbonyl group with a thiocarbonyl group.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	319.400 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	319.056 Da
Monoisotopic Mass	319.056 Da
Topological Polar Surface Area	123.000 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	435.000
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