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Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure

Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)

Iupac Name:N-tert-butyl-4-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxamide
CAS No.: 1235080-99-5
Molecular Weight:335.423
Modify Date.: 2018-07-03 15:10
1. Names and Identifiers
1.1 Name
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)
1.2 Synonyms

8-(Chloroacetylaminoethylthio)cyclic amp 8-Caet-camp Adenosine, 8-((2-((chloroacetyl)amino)ethyl)thio)-, cyclic 3',5'-(hydrogen phosphate)

1.3 CAS No.
1235080-99-5
1.4 CID
49687939
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C18H26FN3O2/c1-18(2,3)21-17(24)22-10-8-13(9-11-22)12-20-16(23)14-6-4-5-7-15(14)19/h4-7,13H,8-12H2,1-3H3,(H,20,23)(H,21,24)
1.8 InChkey
GOARESLLTYDYKR-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(C)(C)NC(=O)N1CCC(CC1)CNC(=O)C2=CC=CC=C2F
1.10 Isomers Smiles
CC(C)(C)NC(=O)N1CCC(CC1)CNC(=O)C2=CC=CC=C2F
2. Properties
3.1 Density
1.36
3.1 Boiling point
490.2°Cat760mmHg
3.1 Flash Point
°C
3. Computational chemical data
  • Molecular Weight: 335.423g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 335.20090524
  • Monoisotopic Mass: 335.20090524
  • Complexity: 442
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 61.4
  • Heavy Atom Count: 24
  • 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: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQAAAADYjBmAwzAIPAAACIAiFSEACCAAAkAAAIiIEIBMiIIDKAlRGEIQholgKIiYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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