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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-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-phenylthiophene-2-carboxamide
CAS No.: 1207013-84-0
Molecular Weight:461.979
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.
1207013-84-0
1.4 CID
45500182
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C21H20ClN3O3S2/c22-16-5-4-8-18(15-16)24-10-12-25(13-11-24)30(27,28)19-9-14-29-20(19)21(26)23-17-6-2-1-3-7-17/h1-9,14-15H,10-13H2,(H,23,26)
1.8 InChkey
JUBPOYUJPHJZDE-UHFFFAOYSA-N
1.9 Canonical Smiles
C1CN(CCN1C2=CC(=CC=C2)Cl)S(=O)(=O)C3=C(SC=C3)C(=O)NC4=CC=CC=C4
1.10 Isomers Smiles
C1CN(CCN1C2=CC(=CC=C2)Cl)S(=O)(=O)C3=C(SC=C3)C(=O)NC4=CC=CC=C4
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: 461.979g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.1
  • Exact Mass: 461.0634615
  • Monoisotopic Mass: 461.0634615
  • Complexity: 688
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 106
  • Heavy Atom Count: 30
  • 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: AAADceB7MABkAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgYQQAAACArF0CSwwYPAAAqMACVSUHDDAJAlDxBIiBkIZsgIYDLhl5GUIQhglADoyQcYAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==
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