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

CAS: 209216-23-9 Cat. No.: E129807 Peso molecular: 295.29 Número EC: 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

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504773373
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773373
• Sonrisas canónicas: 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
• Isómeros SMILES: 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
    • Clase Nucleoside and nucleotide analogues

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: DMSO 59 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Rotación específica [α]: 36° (C=0.25,H2O)
• Punto de fusión (°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