5-{(3R)-3-[Bis(2-Chloroethyl)Amino]-4-Carboxybutyl}-4-Methyl-3-[(2-Methyl-6-Oxo-1,6-Dihydro-5-Pyrimidinyl)Methyl]-1,3-Thiazol-3-Ium

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Properties Simple | Detailed

Formula C19H27Cl2N4O3S+
IUPAC Name (3r)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-6-oxo-1h-pyrimidin-5-yl)methyl]thiazol-3-ium-5-yl]pentanoic acid
Molecular Mass 462.414 g·mol−1
Heat of Formation 2391.6 ± 16.7 kJ·mol−1
Dipole Moment 0.94 ± 1.08 D
Volume 472.31 Å 3
Surface Area 414.19 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -2.08 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-[bis(2-chloroethyl)amino]-5-[3-[(4-keto-2-methyl-3h-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]valeric acid
  • (3r)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-4-oxo-3h-pyrimidin-5-yl)methyl]-5-thiazol-3-iumyl]pentanoic acid
  • (3r)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-4-oxo-3h-pyrimidin-5-yl)methyl]thiazol-3-ium-5-yl]pentanoic acid
  • 3-(2,2-dichlorodiethyl)aminopropionic acid oxythiamine ester
  • 5-(2-(3-bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methylthiazolium
  • ddaaoe
  • oxythiamine 3-(2,2-dichlorodiethyl)aminopropionate
  • thiazolium, 5-(2-(3-bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methyl-
CAS Number(s)
  • 81575-46-4
InChIKey KLKBSADUICOGHD-MRXNPFEDSA-O
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