Ziagen - ≥98% , CAS No.216699-07-9

CAS: 216699-07-9 Cat. No.: Z997330 EC Number: 620-488-4 PubChem CID: 9843042

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO.OS(=O)(=O)O
• IUPAC Name: [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;sulfuric acid
• InChIKey: MBFKCGGQTYQTLR-SCYNACPDSA-N
• INCHI: 1S/C14H18N6O.H2O4S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t8-,10+;/m1./s1
• Isomeric SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.OS(=O)(=O)O
• Alternate CAS: 188062-50-2
• PubChem CID: 9843042
• MeSH Entry Terms: ((1R,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-cyclopent-2-enyl)methanol;((1R,4S)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-enyl)methanol;(+)-abacavir;(+)-abacavir sulfate;(+-)-abacavir sulfate;(-)-cis-4-(2-amino-6-(cyclopropylami

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: 6-alkylaminopurines Secondary alkylarylamines Aminopyrimidines and derivatives Organic sulfuric acids N-substituted imidazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-substituted cyclopentyl purine nucleoside - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Sulfuric acid - Secondary aliphatic/aromatic amine - Imidolactam - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Organic sulfuric acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Alcohol - Amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary alcohol - Primary amine - 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

• Molecular Weight: 384.410 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 384.122 Da
• Monoisotopic Mass: 384.122 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 496.000
• 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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