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Home> Encyclopedia > Hot Product Listed 5   > 5'-Adenylic acid,2-[(4-bromo-2,3-dioxobutyl)thio]- (9CI)
1187927-24-7 structure

5'-Adenylic acid,2-[(4-bromo-2,3-dioxobutyl)thio]- (9CI)

Iupac Name:1-(4-aminobenzoyl)piperidin-4-one;hydrochloride
CAS No.:1187927-24-7
Molecular Weight:254.714
Molecular Formula:C14H16FN3O6 (isomer)
Names and Identifiers
Synonyms

2-((4-bromo-2,3-dioxobutyl)thio)adenosine 5’-monophosphate

Inchi
InChI=1S/C12H14N2O2.ClH/c13-10-3-1-9(2-4-10)12(16)14-7-5-11(15)6-8-14;/h1-4H,5-8,13H2;1H
InChkey
PJMDQYJMZFPWGF-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCC1=O)C(=O)C2=CC=C(C=C2)N.Cl
Properties
Density
0.984
Boiling Point
551.3°Cat760mmHg
Flash Point
634.1 °C at 760 mmHg
Computational chemical data
  • Molecular Weight:254.714g/mol
  • Molecular Formula:C14H16FN3O6
  • Compound Is Canonicalized:True
  • Exact Mass:254.082
  • Monoisotopic Mass:254.082
  • Complexity:273
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.4A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADAzBmAQwwINAAACI AqVSUACCAAAkAgAIiAEIZMgIIDqAlZGEIQhglgCIyYcYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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