Pradefovir , CAS No.625095-60-5

CAS: 625095-60-5 Cat. No.: P1353013 PubChem CID: 9604654

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: C1COP(=O)(OC1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N
• IUPAC Name: 9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2\u03bb5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
• InChIKey: GWNHAOBXDGOXRR-HJFSHJIFSA-N
• INCHI: 1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1
• 異性体SMILES: C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N
• 代替CAS番号: 625095-60-5
• PubChem CID: 9604654
• MeSH用語: hepavir-B;ICN 2001-3;ICN-2001-3;ICN2001-3;MB 06866;MB-06866;MB-6866;MB06866;pradefovir;pradefovir mesylate;remofovir;remofovir mesylate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Aminopyrimidines and derivatives Chlorobenzenes Dialkyl alkylphosphonates Aryl chlorides Phosphonic acid esters Imidolactams N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Organic oxides Primary amines Hydrocarbon derivatives Organochlorides Organooxygen compounds Organophosphorus compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Halobenzene - Phosphonic acid diester - Chlorobenzene - Dialkyl alkylphosphonate - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Pyrimidine - Aryl halide - Phosphonic acid ester - Aryl chloride - Heteroaromatic compound - Imidazole - Azole - Organophosphonic acid derivative - Oxacycle - Azacycle - Organohalogen compound - Organooxygen compound - Organophosphorus compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organochloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

化学的性質と物理的性質

• 分子量: 423.800 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 423.086 Da
• Monoisotopic Mass: 423.086 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 576.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 625095-60-5. InChIKey GWNHAOBXDGOXRR-HJFSHJIFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.