6-[(pyridin-3-ylmethyl)sulfanyl]-7H-purine , CAS No.91348-16-2

CAS: 91348-16-2 Cat. No.: P668823 Peso molecular: 243.29 PubChem CID: 3246462

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6-[(pyridin-3-ylmethyl)sulfanyl]-7H-purine - CAS No(91348-16-2) by Aladdin Scientific

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Synonyms

NSC133594 | 6-[(pyridin-3-ylmethyl)sulfanyl]-7H-purine | NSC-133594 | NCIStruc1_000690 | NCIStruc2_000897 | DTXSID80390577 | NSC47787 | CCG-37544 | NCGC00014325 | NCI133594 | NSC-47787 | STK519484 | AKOS005177091 | 6-((3-pyridinylmethyl)thio)-9H-purine |

Storage

Room temperature

Specifications Propiedades del producto Nombres e identificadores Documentation Advanced Data Taxonomic Classification Estructura 3D Objetivos asociados (humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Calculadoras de soluciones Reseñas

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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

Sinónimos

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP	1.4

Nombres e identificadores

Sonrisas canónicas	C1=CC(=CN=C1)CSC2=NC=NC3=C2NC=N3
IUPAC Name	6-(pyridin-3-ylmethylsulfanyl)-7H-purine
InChIKey	YKLRWNKTMVBHDK-UHFFFAOYSA-N
INCHI	1S/C11H9N5S/c1-2-8(4-12-3-1)5-17-11-9-10(14-6-13-9)15-7-16-11/h1-4,6-7H,5H2,(H,13,14,15,16)
Isómeros SMILES	C1=CC(=CN=C1)CSC2=NC=NC3=C2NC=N3
PubChem CID	3246462
Peso molecular	243.29

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.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	6-thiopurines
Alternative Parents	Alkylarylthioethers Pyrimidines and pyrimidine derivatives Pyridines and derivatives Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-thiopurine - Aryl thioether - Alkylarylthioether - Pyridine - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as 6-thiopurines. These are compounds containing a purine that carries a thiol group at the 6-position. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
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

Estructura 3D

Objetivos asociados (humanos)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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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)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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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)

Peso molecular	243.290 g/mol
XLogP3	1.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	243.058 Da
Monoisotopic Mass	243.058 Da
Topological Polar Surface Area	92.700 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	252.000
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