Jnj-39933673 , CAS No.1003005-29-5

CAS: 1003005-29-5 Cat. No.: J963085 Molecular Weight: 427.500

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CC1C2=CC=C(C=C2)CC3=CN(C4=C3C(=CC=C4)F)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: PXRGAWZIQZMHTH-PFKOEMKTSA-N
• INCHI: 1S/C24H26FNO5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)11-26(18)24-23(30)22(29)21(28)19(12-27)31-24/h1-7,11,15,19,21-24,27-30H,8-10,12H2/t19-,21-,22+,23-,24-/m1/s1
• Molecular Weight: 427.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues
      • Subclass 1-pyranosylindoles

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: 1-pyranosylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-pyranosylindoles
• Alternative Parents: Hexoses Glycosylamines 3-alkylindoles N-alkylindoles Oxanes Aryl fluorides Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Polyols Organonitrogen compounds Organofluorides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-pyranosylindole - Hexose monosaccharide - Glycosyl compound - N-glycosyl compound - N-alkylindole - 3-alkylindole - Indole or derivatives - Indole - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Substituted pyrrole - Oxane - Heteroaromatic compound - Pyrrole - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Polyol - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose.
• 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

Chemical and Physical Properties

• Molecular Weight: 427.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 427.18 Da
• Monoisotopic Mass: 427.18 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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