((1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol hydrochloride - ≥95% , CAS No.172015-79-1

CAS: 172015-79-1 Cat. No.: S587643 Molecular Weight: 302.16 EC Number: 426-200-1 PubChem CID: 23654840

GRADE & PURITY ≥95%

Synonyms

C73306 | (1S,4R)-4-(2-Amino-6-chloro-9H-purin-yl)-2-cyclopentene-1-methanol,hcl | [(1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-enyl]methanol Hydrochloride | SCHEMBL1575756 | ((1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

C73306 | (1S, 4R)-4-(2-Amino-6-chloro-9H-purin-yl)-2-cyclopentene-1-methanol, hcl | [(1S, 4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-enyl]methanol Hydrochloride | SCHEMBL1575756 | ((1S, 4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C=CC1N2C=NC3=C2N=C(N=C3Cl)N)CO.Cl
• IUPAC Name: [(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methanol;hydrochloride
• InChIKey: VZJFPECAPXUELG-HHQFNNIRSA-N
• INCHI: 1S/C11H12ClN5O.ClH/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18;/h1-2,5-7,18H,3-4H2,(H2,13,15,16);1H/t6-,7+;/m1./s1
• Isomeric SMILES: C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3Cl)N)CO.Cl
• PubChem CID: 23654840
• Molecular Weight: 302.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues
      • Subclass Cyclopentyl nucleosides
        • Level5 1,3-substituted cyclopentyl nucleosides
          • Level6 1,3-substituted cyclopentyl purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: Cyclopentyl nucleosides
• Intermediate Tree Nodes: 1,3-substituted cyclopentyl nucleosides
• Direct Parent: 1,3-substituted cyclopentyl purine nucleosides
• Alternative Parents: Purines and purine derivatives Halopyrimidines Aminopyrimidines and derivatives N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organochlorides Organic zwitterions Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-substituted cyclopentyl purine nucleoside - Imidazopyrimidine - Purine - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic zwitterion - Organic salt - Amine - Organic chloride salt - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-substituted cyclopentyl purine nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 302.160 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 301.05 Da
• Monoisotopic Mass: 301.05 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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