Penciclovir-d4 , CAS No.1020719-72-5

CAS: 1020719-72-5 Cat. No.: P358008 Fórmula: C₁₀H₁₁D₄N₅O₃ Peso molecular: 257.28

Synonyms

2-Amino-9-[4-hydroxy-3-(hydroxymethyl)(1,1,2,2-~2~H_4_)butyl]-3,9-dihydro-6H-purin-6-one | AKOS030243155 | J-000612 | DTXSID70849640 | 1020719-72-5 | MS-23626 | HY-17424S | Penciclovir-d4 | 2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

A deuterated version of Penciclovir, an antiviral.

Specifications

Sinónimos

2-Amino-9-[4-hydroxy-3-(hydroxymethyl)(1,1,2,2-~2~H_4_)butyl]-3,9-dihydro-6H-purin-6-one | AKOS030243155 | J-000612 | DTXSID70849640 | 1020719-72-5 | MS-23626 | HY-17424S | Penciclovir-d4 | 2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl

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.

Nombres e identificadores

Sonrisas canónicas

C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N

IUPAC Name

2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one

InChIKey

JNTOCHDNEULJHD-LNLMKGTHSA-N

INCHI

1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/i1D2,2D2

Isómeros SMILES

[2H]C([2H])(C(CO)CO)C([2H])([2H])N1C=NC2=C1N=C(NC2=O)N

Peso molecular

257.28

Reaxy-Rn

4501039

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4501039&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: 6-oxopurines Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Hypoxanthine - Aminopyrimidine - Pyrimidone - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 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

Propiedades químicas y físicas

• Solubilidad: Soluble in DMF, DMSO and Hot Water
• Punto de fusión (°C): 278-281°C (lit.)
• Peso molecular: 257.279 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 257.143 Da
• Monoisotopic Mass: 257.143 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 344.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• 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