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  2. 5652-41-5
Names and Identifiers
  • 1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo- (9CI)
  • Allobiotin(8CI)
  • NCGC00017315-01
  • Allobiotin, DL-
  • UNII-6L08Y4AOXW
  • 1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-
  • D-Biotin ,(S)
  • Q27166494
  • 5-(2-Oxo-1,3,3a,4,6,6a-hexahydrothieno(3,4-d)imidazol-4-yl)pentanoic acid
  • 5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
  • Allobiotin
  • TNP00247
  • 6L08Y4AOXW
  • CHEMBL1315356
  • CHEBI:94689
  • BRD-K63899271-001-01-4
  • SCHEMBL20547409
  • 5652-41-5
  • InChIKey:YBJHBAHKTGYVGT-FJXKBIBVSA-N
  • Inchi:InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9+/m1/s1
  • SMILES:C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 244.08828
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Rotatable Bond Count: 5
  • Monoisotopic Mass: 244.08816355g/mol
  • Heavy Atom Count: 16
  • Complexity: 298
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 0.3
  • Topological Polar Surface Area: 104Ų

Experimental Properties

  • PSA: 78.43
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