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Home> Encyclopedia > Hot Product Listed 2   > 2,3-Butadien-1-ol,4-(6-amino-9H-purin-9-yl)-
949902-02-7 structure

2,3-Butadien-1-ol,4-(6-amino-9H-purin-9-yl)-

Iupac Name:(8-benzyl-8-azabicyclo[3.2.1]oct-3-en-3-yl) trifluoromethanesulfonate
CAS No.:949902-02-7
EINECS(EC#): 210-313-6
Molecular Weight:347.352
Molecular Formula:C22H20CA2N2O8 (isomer)
Names and Identifiers
Synonyms

(?à)-Adenallene (r)-(-)-9-(4-hydroxy-1,2-butadien-1-yl)adenine (r)-(-)-n^9-(4-hydroxy-1,2-butadien-1-yl)adenine (s)-(+)-n^9-(4-hydroxy-1,2-butadien-1-yl)adenine [r,(?)]-adenallene [s,(+)]-adenallene 2,3-butadien-1-ol, 4-(6-amino-9h-purin-9-yl)-, (+/-)- 2,3-butadien-1-ol, 4-(6-amino-9h-purin-9-yl)-, (r)- 2,3-Butadien-1-ol,4-(6-amino-9H-purin-9-yl)-, (?à)- 4-(6-amino-9h-purin-9-yl)buta-2,3-dien-1-ol 9-(4'-hydroxy-1',2'-butadienyl)adenine AC1Q4VGF ACMC-20BATS Adenallene CHEMBL313478 CTK4A9001 HE298317 mls000757229 NCGC00246850-01 nsc622175 nsc-622175 r-(-)-adenallene s-(+)-adenallene SCHEMBL4480283 smr000529049

Inchi
InChI=1S/C15H16F3NO3S/c16-15(17,18)23(20,21)22-14-8-12-6-7-13(9-14)19(12)10-11-4-2-1-3-5-11/h1-5,8,12-13H,6-7,9-10H2
InChkey
GBUXWXWPNDHMRG-UHFFFAOYSA-N
Canonical Smiles
C1CC2C=C(CC1N2CC3=CC=CC=C3)OS(=O)(=O)C(F)(F)F
Properties
Density
1.23
Boiling Point
682.8 °C at 760 mmHg
Flash Point
95.9 °C
HS Code
2933990090
Computational chemical data
  • Molecular Weight:347.352g/mol
  • Molecular Formula:C22H20CA2N2O8
  • Compound Is Canonicalized:True
  • Exact Mass:347.08
  • Monoisotopic Mass:347.08
  • Complexity:562
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:55A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByMYBAAAAAAAAAAAAAAAAAAWAAAAAwQAAABAAAAAABAAAAHwQAAAAADCzBmBQwAIMAAAKA AiBCAHCCAAAgIAAIiAAIBIgIICKAkRGEIAhmgACIiAeQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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