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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-[2-(carboxymethoxy)acetyl]oxy-2-oxoethoxy]acetic acid
CAS No.: 119120-82-0
Molecular Weight:250.16
Modify Date.: 2020-10-26 05:35
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.
119120-82-0
1.4 CID
13121788
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C8H10O9/c9-5(10)1-15-3-7(13)17-8(14)4-16-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)
1.8 InChkey
KCDVQVJOZKIHNG-UHFFFAOYSA-N
1.9 Canonical Smiles
C(C(=O)O)OCC(=O)OC(=O)COCC(=O)O
1.10 Isomers Smiles
C(C(=O)O)OCC(=O)OC(=O)COCC(=O)O
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: 250.16g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.1
  • Exact Mass: 250.03248189
  • Monoisotopic Mass: 250.03248189
  • Complexity: 278
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 136
  • 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: AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIACAAABgAIAACQCAIAAAAAAAAAAABAAAABAAAAAAQCAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation