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Home> Encyclopedia > Hot Product Listed 2   > 2,3-Butadien-1-ol,4-(6-amino-9H-purin-9-yl)-
927397-48-6 structure

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

Iupac Name:1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-one
CAS No.:927397-48-6
EINECS(EC#): 210-313-6
Molecular Weight:197.256
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/C8H11N3OS/c1-6-9-8(13-10-6)11-4-2-7(12)3-5-11/h2-5H2,1H3
InChkey
XGXQNNQKAZSKGA-UHFFFAOYSA-N
Canonical Smiles
CC1=NSC(=N1)N2CCC(=O)CC2
Properties
Density
1.23
Boiling Point
682.8 °C at 760 mmHg
Flash Point
95.9 °C
Computational chemical data
  • Molecular Weight:197.256g/mol
  • Molecular Formula:C22H20CA2N2O8
  • Compound Is Canonicalized:True
  • Exact Mass:197.062
  • Monoisotopic Mass:197.062
  • Complexity:202
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:74.3A^2
  • Heavy Atom Count:13
  • 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: AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgQAQAAACATBgwQDEAcIEAAs AIIwJAAA0AkAAKgBAAEYAACACAoAiAAEAAAIAAKAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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