Abacavir, trans- , CAS No.783292-37-5

CAS: 783292-37-5 Cat. No.: A1225364 Molecular Weight: 286.33 PubChem CID: 10660866

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO
• IUPAC Name: [(1R,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
• InChIKey: MCGSCOLBFJQGHM-WPRPVWTQSA-N
• INCHI: 1S/C14H18N6O/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/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10-/m0/s1
• Isomeric SMILES: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@H](C=C4)CO
• PubChem CID: 10660866
• Molecular Weight: 286.33

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

• Molecular Weight: 286.330 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 286.154 Da
• Monoisotopic Mass: 286.154 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 414.000
• 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: 1