Abacavir hydroxyacetate , CAS No.1446418-48-9

CAS: 1446418-48-9 Cat. No.: A1259921 분자식: C₁₆H₂₀N₆O₃ 분자량: 344.37

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Specifications

보관 조건

Room temperature

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이름과 식별자

• 정식 스마일: C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COC(=O)CO
• IUPAC Name: [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate
• InChIKey: ZBBZROWQLKCFQK-KOLCDFICSA-N
• INCHI: 1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1
• 분자량: 344.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • 분류 Nucleoside and nucleotide analogues

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 분류: Nucleoside and nucleotide analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Nucleoside and nucleotide analogues
• Alternative Parents: 6-alkylaminopurines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - N-substituted imidazole - Pyrimidine - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.
• 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

화학 및 물리적 특성

• 분자량: 344.370 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 344.16 Da
• Monoisotopic Mass: 344.16 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 528.000
• 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