(3As,4S,6Ar)-4-(4-Carboxybutyl)-2-Oxohexahydro-1H-Thieno[3,4-D]Imidazole-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C11H16N2O5S
IUPAC Name (3ar,6s,6as)-6-(4-carboxybutyl)-2-oxo-3a,4,6,6a-tetrahydro-1h-thieno[3,4-d]imidazole-3-carboxylic acid
Molecular Mass 288.320 g·mol−1
Heat of Formation -966.1 ± 16.7 kJ·mol−1
Dipole Moment 4.68 ± 1.08 D
Volume 323.85 Å 3
Surface Area 291.6 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.55 ± eV
Point Group Symmetry C1
Synonyms
  • (3as,4s,6ar)-4-(5-hydroxy-5-keto-pentyl)-2-keto-3a,4,6,6a-tetrahydro-3h-thieno[3,4-d]imidazole-1-carboxylic acid
  • (3as,4s,6ar)-4-(5-hydroxy-5-oxo-pentyl)-2-oxo-3a,4,6,6a-tetrahydro-3h-thieno[3,4-d]imidazole-1-carboxylic acid
  • (3as,4s,6ar)-4-(5-hydroxy-5-oxopentyl)-2-oxo-3a,4,6,6a-tetrahydro-3h-thieno[3,4-d]imidazole-1-carboxylic acid
  • 1h-thieno(3,4-d)imidazole-4-pentanoic acid, 1-carboxyhexahydro-2-oxo-, (3as-(3aalpha,4beta,6aalpha))-
  • carboxybiotin
  • n1'-carboxybiotin
CAS Number(s)
  • 6706-15-6
InChIKey WGIRSTDPYSLVEB-ZKWXMUAHSA-N
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