Ulodesine , Purine nucleoside phosphorylase inhibitor, CAS No.548486-59-5, Purine nucleoside phosphorylase inhibitor

CAS: 548486-59-5 Cat. No.: U669307 Fórmula: C₁₂H₁₆N₄O₃ Peso molecular: 264.28 PubChem CID: 135449518

Synonyms

ULODESINE | DADMe-immucillin H | Ulodesine [USAN] | BCX4208 | JNG8L9460Y | R-3421 | BCX-4208 | Ulodesine (USAN) | 7-(((3R,4R)-3-Hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl)methyl)-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one | 7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)

Storage

Room temperature

Especificaciones

Sinónimos

ULODESINE | DADMe-immucillin H | Ulodesine [USAN] | BCX4208 | JNG8L9460Y | R-3421 | BCX-4208 | Ulodesine (USAN) | 7-(((3R,4R)-3-Hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl)methyl)-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one | 7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Mecanismo de acción

Purine nucleoside phosphorylase inhibitor

Propiedades del producto

ALogP

-1.1

Nombres e identificadores

Sonrisas canónicas

C1C(C(CN1CC2=CNC3=C2N=CNC3=O)O)CO

IUPAC Name

7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

InChIKey

AFNHHLILYQEHKK-BDAKNGLRSA-N

INCHI

1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1

Isómeros SMILES

C1[C@@H]([C@H](CN1CC2=CNC3=C2N=CNC3=O)O)CO

PubChem CID

135449518

Peso molecular

264.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidines
• Alternative Parents: Pyrimidones Aralkylamines Substituted pyrroles N-alkylpyrrolidines Vinylogous amides Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrimidine - Pyrimidone - Aralkylamine - Pyrimidine - N-alkylpyrrolidine - Substituted pyrrole - 1,3-aminoalcohol - Pyrrole - Pyrrolidine - Heteroaromatic compound - Vinylogous amide - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. 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

Objetivos asociados (humanos)

PNP Tclin Purine nucleoside phosphorylase (12 Activities)

Discover Target: PNP

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Objetivos asociados (no humanos)

Pnp Purine nucleoside phosphorylase (4 Activities)

Discover Target: Pnp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 264.280 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 264.122 Da
• Monoisotopic Mass: 264.122 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 389.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

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

The CAS Number is 548486-59-5, the molecular formula is C12H16N4O3, and the molecular weight is 264.28 g/mol. InChIKey AFNHHLILYQEHKK-BDAKNGLRSA-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.