6-Chloropurine - 10mM in DMSO , CAS No.87-42-3

CAS: 87-42-3 Cat. No.: C426607 Formula: C₅H₃ClN₄ Peso molecolare: 154.56 Beilstein Registry Number: 5774 Numero EC: 201-745-6

GRADE & PURITY 10mM in DMSO

Synonyms

6-Chloropurine, >=99% | OH8700156W | SK 6048 | 6-Chloropurine, crystalline | J-514884 | 6-Chloropurin-9-yl | W-104024 | AB02899 | HY-Y0247 | InChI=1/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) | STR05267 | 6-Chloro-1H-purine | Caswell No. 860 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

6-Chloropurine (6-CIPH), a 6-substituted purine derivative, is an antileukemic drug. It can be prepared by the chlorination of hypoxanthine with phosphorus oxychloride in the presence of dimethylaniline.The NMR-based conformational analysis of the products formed during the reaction of 6-CIPH with 3,4-di-O-acetyl-D-xylal and 3,4-di-O-acetyl-L-arabinal have been reported.6-CIPH can undergo palladium-catalyzed cross coupling with organostannanes at 6-position to form the corresponding arylated or alkylated products.

Specifications

Sinonimi

6-Chloropurine, >=99% | OH8700156W | SK 6048 | 6-Chloropurine, crystalline | J-514884 | 6-Chloropurin-9-yl | W-104024 | AB02899 | HY-Y0247 | InChI=1/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) | STR05267 | 6-Chloro-1H-purine | Caswell No. 860 |

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Nomi e identificatori

Pubchem Sid

528762332

Sorrisi canonici

C1=NC2=C(N1)C(=NC=N2)Cl

IUPAC Name

6-chloro-7H-purine

InChIKey

ZKBQDFAWXLTYKS-UHFFFAOYSA-N

INCHI

1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

Isomeri SMILES

C1=NC2=C(N1)C(=NC=N2)Cl

WGK Germania

3

RTECS

UO7520000

Peso molecolare

154.56

Beilstein

5774

Reaxy-Rn

5774

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5774&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Halopyrimidines Aryl chlorides Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
• External Descriptors: a small molecule

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.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): >300℃
• Peso molecolare: 154.560 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 154.005 Da
• Monoisotopic Mass: 154.005 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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