brincidofovir - Moligand™ , DNA polymerase inhibitor, CAS No.444805-28-1, DNA polymerase inhibitor

CAS: 444805-28-1 Cat. No.: B608219 Formule: C₂₇H₅₂N₃O₇P Poids moléculaire: 561.7 PubChem CID: 483477

GRADE & PURITY Moligand™

Synonyms

3-(hexadecyloxy)propyl hydrogen ((((S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonate | 3-((2S)-2-{[(3-Hexadecyloxypropoxy)(hydroxyphosphoryl)]methoxy}-3-hydroxypropyl)-6-amino-3-hydropyrimidin-2-one | Cidofovir prodrug |

Storage

Room temperature

Application

228,229

Specifications

Synonymes

3-(hexadecyloxy)propyl hydrogen ((((S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonate | 3-((2S)-2-{[(3-Hexadecyloxypropoxy)(hydroxyphosphoryl)]methoxy}-3-hydroxypropyl)-6-amino-3-hydropyrimidin-2-one | Cidofovir prodrug |

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

DNA polymerase inhibitor

Propriétés du produit

• ALogP: 4.9

Noms et identifiants

• Sourires canoniques: CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CN1C=CC(=NC1=O)N)CO)O
• IUPAC Name: [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
• InChIKey: WXJFKKQWPMNTIM-VWLOTQADSA-N
• INCHI: 1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1
• Isomères SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O
• CAS alternatif: 444805-28-1
• PubChem CID: 483477
• Termes d'entrée MeSH: brincidofovir;cidofovir hexadecyloxypropyl ester;CMX 001;CMX-001;CMX001;HDP-CDV;hexadecyloxypropyl cidofovir;Tembexa
• Poids moléculaire: 561.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Aminopyrimidines and derivatives Phosphonic acid esters Imidolactams Hydropyrimidines Organic phosphonic acids Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Pyrimidone - Hydropyrimidine - Phosphonic acid ester - Imidolactam - Heteroaromatic compound - Organophosphonic acid - Organophosphonic acid derivative - Azacycle - Dialkyl ether - Ether - Organopnictogen compound - Amine - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Primary amine - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Cibles associées (humaines)

HFF (3142 Activities)

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Cibles associées (non humaines)

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Human betaherpesvirus 5 (5122 Activities)

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Cowpox virus (428 Activities)

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Vaccinia virus (4609 Activities)

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Murid betaherpesvirus 1 (143 Activities)

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BSC-1 (357 Activities)

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Caviid betaherpesvirus 2 (56 Activities)

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Ectromelia virus Moscow (12 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 561.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 26
• Exact Mass: 561.354 Da
• Monoisotopic Mass: 561.354 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 721.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 444805-28-1, the molecular formula is C27H52N3O7P, and the molecular weight is 561.7 g/mol. InChIKey WXJFKKQWPMNTIM-VWLOTQADSA-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.