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

CAS: 548486-59-5 Cat. No.: U669307 Formule: C₁₂H₁₆N₄O₃ Poids moléculaire: 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

Specifications

Synonymes

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)

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Mécanisme d'action

Purine nucleoside phosphorylase inhibitor

Propriétés du produit

• ALogP: -1.1

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: C1[C@@H]([C@H](CN1CC2=CNC3=C2N=CNC3=O)O)CO
• PubChem CID: 135449518
• Poids moléculaire: 264.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

PNP Tclin Purine nucleoside phosphorylase (12 Activities)

Discover Target: PNP

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

Cibles associées (non humaines)

Pnp Purine nucleoside phosphorylase (4 Activities)

Discover Target: Pnp

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

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.