6-phenethylsulfanyl-7H-purin-2-amine , CAS No.92025-69-9

CAS: 92025-69-9 Cat. No.: P668583 Molecular Weight: 271.34

COA

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6-phenethylsulfanyl-7H-purin-2-amine - CAS No(92025-69-9) by Aladdin Scientific

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AVAILABLE TO ORDER

Synonyms

6-phenethylsulfanyl-7H-purin-2-amine | NSC35866 | NSC-35866 | 6-(Phenethylthio)-7H-purin-2-amine | 6-(2-Phenylethylsulfanyl)-7~{h}-Purin-2-Amine | NCI60_003252 | NCIMech_000318 | NCIStruc1_000418 | NCIStruc2_000499 | DTXSID20359128 | AU 135 | BDBM50035880

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(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.

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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

Storage

Room temperature

Product Properties

ALogP	2.2

Names and Identifiers

Canonical Smiles	C1=CC=C(C=C1)CCSC2=NC(=NC3=C2NC=N3)N
IUPAC Name	6-(2-phenylethylsulfanyl)-7H-purin-2-amine
InChIKey	PAAAKNYXXIVNCJ-UHFFFAOYSA-N
INCHI	1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
Isomeric SMILES	C1=CC=C(C=C1)CCSC2=NC(=NC3=C2NC=N3)N
Molecular Weight	271.34
Reaxy-Rn	24719298
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24719298&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ 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	6-thiopurines
Alternative Parents	Aminopyrimidines and derivatives Alkylarylthioethers Benzene and substituted derivatives Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	6-thiopurine - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	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

3D Structure

Associated Targets(Human)

CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

Discover Target: CYP2C19

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

NUDT1 Tchem 7,8-dihydro-8-oxoguanine triphosphatase (1 Activities)

Discover Target: NUDT1

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

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

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)

Molecular Weight	271.340 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	271.089 Da
Monoisotopic Mass	271.089 Da
Topological Polar Surface Area	106.000 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	284.000
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