VU0071063 , CAS No.333415-38-6

CAS: 333415-38-6 Cat. No.: V413696 Fórmula: C₁₈H₂₂N₄O₂ Peso molecular: 326.39 PubChem CID: 590142

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

VU0071063 is a Kir6.2/SUR1 activator.

Especificações

Mecanismos bioquímicos e fisiológicos

VU0071063 is a Kir6.2/SUR1 activator.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Sorrisos canónicos

CC(C)(C)C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

IUPAC Name

7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione

InChIKey

ZFZAIHKQJBMYLO-UHFFFAOYSA-N

INCHI

1S/C18H22N4O2/c1-18(2,3)13-8-6-12(7-9-13)10-22-11-19-15-14(22)16(23)21(5)17(24)20(15)4/h6-9,11H,10H2,1-5H3

SMILES isoméricas

CC(C)(C)C1=CC=C(C=C1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

PubChem CID

590142

Peso molecular

326.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Phenylpropanes Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Phenylpropane - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 326.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 326.174 Da
• Monoisotopic Mass: 326.174 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 508.000
• 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