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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:(4-cyclopropylphenyl)-(3-hydroxypyridin-4-yl)methanone
CAS No.: 776317-48-7
Molecular Weight:239.27
Modify Date.: 2022-07-23 10:55
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.
776317-48-7
1.4 CID
961386
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C16H26N2O3/c1-6-20-14-9-12(10-17-5)7-8-13(14)21-11-15(19)18-16(2,3)4/h7-9,17H,6,10-11H2,1-5H3,(H,18,19)
1.8 InChkey
UHYLFAHUHXZDGZ-UHFFFAOYSA-N
1.9 Canonical Smiles
CCOC1=C(C=CC(=C1)CNC)OCC(=O)NC(C)(C)C
1.10 Isomers Smiles
CCOC1=C(C=CC(=C1)CNC)OCC(=O)NC(C)(C)C
2. Properties
2.1 Density
1.36
2.1 Boiling point
490.2°Cat760mmHg
2.1 Flash Point
°C
2.1 PSA
50.19000
2.1 logP
2.89560
3. Computational chemical data
  • Molecular Weight: 239.27g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.9
  • Exact Mass: 294.19434270
  • Monoisotopic Mass: 294.19434270
  • Complexity: 315
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 59.6
  • Heavy Atom Count: 21
  • 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: AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADIzhmAYyBoLABACIAiFSEAKCCAAgIAAIiIBOjIgPJiKEsR+HOCrk1BGaqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
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