Benzylacyclouridine - ≥99% , CAS No.82857-69-0

CAS: 82857-69-0 Cat. No.: B694040 Numero EC: 835-666-9 PubChem CID: 54929

QUALITÀ & PUREZZA ≥99%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)CC2=CN(C(=O)NC2=O)COCCO

IUPAC Name

5-benzyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

InChIKey

SPJAGILXQBHHSZ-UHFFFAOYSA-N

INCHI

1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

Isomeri SMILES

C1=CC=C(C=C1)CC2=CN(C(=O)NC2=O)COCCO

CAS alternativo

82857-69-0

PubChem CID

54929

Termini MeSH

5-BACU;5-benzyl-1-(2'-hydroxyethoxymethyl)uracil;5-benzylacyclouridine

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: Hydropyrimidines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Azacycle - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: 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: pyrimidone - primary alcohol - hydroxyether

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

Obiettivi associati (umani)

UPP1 Tchem Uridine phosphorylase 1 (88 Activities)

Discover Target: UPP1

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

HT-29 (80576 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 276.290 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 276.111 Da
• Monoisotopic Mass: 276.111 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• Isotope Atom Count: 0
• 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