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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:2,2,3,3,4,4-hexafluoro-1-phenylcyclobutan-1-ol
CAS No.: 783-50-6
Molecular Weight:256.14
Modify Date.: 2022-07-23 10:49
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.
783-50-6
1.4 CID
154090762
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C10H6F6O/c11-8(12)7(17,6-4-2-1-3-5-6)9(13,14)10(8,15)16/h1-5,17H
1.8 InChkey
UYEYDTJACYFDGA-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C(C=C1)C2(C(C(C2(F)F)(F)F)(F)F)O
1.10 Isomers Smiles
C1=CC=C(C=C1)C2(C(C(C2(F)F)(F)F)(F)F)O
2. Properties
2.1 Density
1.36
2.1 Boiling point
490.2°Cat760mmHg
2.1 Flash Point
°C
3. Computational chemical data
  • Molecular Weight: 256.14g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.7
  • Exact Mass: 256.03228378
  • Monoisotopic Mass: 256.03228378
  • Complexity: 303
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 20.2
  • 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: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBwIcAAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADESAmBAwAIAAAgCAAiBCAAACAAAgAAAIiAAACIgIJiKAERCAcAAkwAEImAeAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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