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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:3-cyclopropyl-N-ethyl-1,2,4-oxadiazol-5-amine
CAS No.: 1251144-34-9
Molecular Weight:153.18
Modify Date.: 2020-09-04 17:16
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.
1251144-34-9
1.4 CID
62595586
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C7H11N3O/c1-2-8-7-9-6(10-11-7)5-3-4-5/h5H,2-4H2,1H3,(H,8,9,10)
1.8 InChkey
GEPXZDLTHMPQAV-UHFFFAOYSA-N
1.9 Canonical Smiles
CCNC1=NC(=NO1)C2CC2
1.10 Isomers Smiles
CCNC1=NC(=NO1)C2CC2
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: 153.18g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.4
  • Exact Mass: 153.090211983
  • Monoisotopic Mass: 153.090211983
  • Complexity: 138
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 51
  • Heavy Atom Count: 11
  • 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: AAADccBjIAAAAAAAAAAAAAAAGAAAAWAAAAAAAAAAAAAAAAABgAAAHgAUAAAADQDBAwQDEAbYEAApAAIgNgAAgAkAAKAhAIA4AAGACAAAiAAEAAAIFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation