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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:1-[4-(2-methylpropyl)phenyl]-2-morpholin-4-ylethane-1,2-dione
CAS No.: 1267254-90-9
Molecular Weight:275.34
Modify Date.: 2021-12-23 11:20
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.
1267254-90-9
1.4 CID
94283972
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C16H21NO3/c1-12(2)11-13-3-5-14(6-4-13)15(18)16(19)17-7-9-20-10-8-17/h3-6,12H,7-11H2,1-2H3
1.8 InChkey
XXYYXUIAWULYQV-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(C)CC1=CC=C(C=C1)C(=O)C(=O)N2CCOCC2
1.10 Isomers Smiles
CC(C)CC1=CC=C(C=C1)C(=O)C(=O)N2CCOCC2
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: 275.34g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.5
  • Exact Mass: 275.15214353
  • Monoisotopic Mass: 275.15214353
  • Complexity: 340
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 46.6
  • Heavy Atom Count: 20
  • 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: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADQThmAYyAIMABACIAqFSEAACAAAkAAAIiAGIAMgKIDKAlTGHIQAghgCYiYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
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