(S)-2-{4-[2-(2-Hydroxyethylthio)Acetamido]Benzyl}-Dota

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Properties Simple | Detailed

Formula C27H41N5O10S
IUPAC Name 2-[(1s,4s,6s,7s,10r)-4,7,10-tris(carboxymethyl)-6-[[4-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Mass 627.707 g·mol−1
Heat of Formation -1757.9 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 745.84 Å 3
Surface Area 541.86 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-2-(4-(2-(2-hydroxyethylthio)-acetamido)-benzyl)-1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetate
  • 2-[(2s)-4,7,10-tris(carboxymethyl)-2-[4-[[2-(2-hydroxyethylthio)acetyl]amino]benzyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
  • 2-[(2s)-4,7,10-tris(carboxymethyl)-2-[[4-[2-(2-hydroxyethylsulfanyl)ethanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid
  • 2-[(2s)-4,7,10-tris(carboxymethyl)-2-[[4-[[2-(2-hydroxyethylthio)-1-oxoethyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
InChIKey PMSNEOWGSKSXKR-QFIPXVFZSA-N
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