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

CAS: 1020719-72-5 Cat. No.: P358008 分子式: C₁₀H₁₁D₄N₅O₃ 分子量: 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

概要

A deuterated version of Penciclovir, an antiviral.

Specifications

同義語

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

カノニカル・スマイル

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

異性体SMILES

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

分子量

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
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in DMF, DMSO and Hot Water
• 融点（°C）: 278-281°C (lit.)
• 分子量: 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