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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:N-tert-butyl-3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carboxamide
CAS No.: 1787880-54-9
Molecular Weight:294.351
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.
1787880-54-9
1.4 CID
76151403
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C15H22N2O4/c1-10-7-12(8-13(18)20-10)21-11-5-6-17(9-11)14(19)16-15(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H,16,19)
1.8 InChkey
ZVLAEBIGIBHTOO-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC(=CC(=O)O1)OC2CCN(C2)C(=O)NC(C)(C)C
1.10 Isomers Smiles
CC1=CC(=CC(=O)O1)OC2CCN(C2)C(=O)NC(C)(C)C
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: 294.351g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.4
  • Exact Mass: 294.15795719
  • Monoisotopic Mass: 294.15795719
  • Complexity: 502
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 67.9
  • Heavy Atom Count: 21
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADJzhgAYDCAPABACIACDSGAAACAAAIAAACAAIAECKBAAAoQAHEAAKFgKQoQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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