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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-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
CAS No.: 89848-41-9
Molecular Weight:649.533
Modify Date.: 2021-08-31 11:21
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.
89848-41-9
1.4 CID
53789808
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)/t27-,31-/m1/s1
1.8 InChkey
FBAPZOQKYAPBHI-DLFZDVPBSA-N
1.9 Canonical Smiles
C1CN(CCN1C2=CC=C(C=C2)N3C=NNC3=O)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
1.10 Isomers Smiles
C1CN(CCN1C2=CC=C(C=C2)N3C=NNC3=O)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
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: 649.533g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 648.1767069
  • Monoisotopic Mass: 648.1767069
  • Complexity: 1020
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 110
  • Heavy Atom Count: 45
  • Defined Atom Stereocenter Count: 2
  • 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: AAADceB7+AAGAAAAAAAAAAAAAAAAAWJEAAA8YMEAAAAAAAAB1AAAHgIYAAAADB7hmCY13odqFACqAiRDdACSCAsxp4AfyAAOboifbiLFu5u3OCjtxhPe6CewwKAOBECAAACBAAAIgQAAAQIAAAAAAAAAAA==
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