Entecavir Hydrate - ≥99% , CAS No.209216-23-9

CAS: 209216-23-9 Cat. No.: E129807 Fórmula: C₁₂H₁₅N₅O₃.H₂O Peso molecular: 295.29 Número CE: 606-668-5

GRADE & PURITY ≥99%

Synonyms

(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane | 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-, monohydrate | DS-0549 | erythro | YXPVEXCTPGULBZ-WQYNNSOESA-N | AM902

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane | 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-, monohydrate | DS-0549 | erythro | YXPVEXCTPGULBZ-WQYNNSOESA-N | AM902

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 504773373
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773373
• Sorrisos canónicos: C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N.O
• IUPAC Name: 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
• InChIKey: YXPVEXCTPGULBZ-WQYNNSOESA-N
• INCHI: 1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1
• SMILES isoméricas: C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N.O
• Peso molecular: 295.29
• Reaxy-Rn: 37080778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37080778&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: Nucleoside and nucleotide analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Nucleoside and nucleotide analogues
• Alternative Parents: Hypoxanthines 6-oxopurines Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Cyclopentanols Vinylogous amides Heteroaromatic compounds Cyclic alcohols and derivatives Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Hypoxanthine - Purinone - Purine - Imidazopyrimidine - Aminopyrimidine - Pyrimidone - Cyclopentanol - Pyrimidine - N-substituted imidazole - Azole - Cyclic alcohol - Heteroaromatic compound - Imidazole - Vinylogous amide - Secondary alcohol - Azacycle - Organoheterocyclic compound - Primary alcohol - Primary amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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: hydrate

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

Propriedades químicas e físicas

• Solubilidade: DMSO 59 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Rotação específica [α]: 36° (C=0.25,H2O)
• Ponto de fusão (°C): 259 °C(dec.)
• Peso molecular: 295.290 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 295.128 Da
• Monoisotopic Mass: 295.128 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

XLogP3