3-(2,2-Dichlorodiethyl)Aminopropionic Acid Oxythiamine Ester
[CAS# 81575-46-4]

Identification

• Name: 3-(2,2-Dichlorodiethyl)Aminopropionic Acid Oxythiamine Ester
• Synonyms: (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; (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-[3-[(4-Keto-2-Methyl-3H-Pyrimidin-5-Yl)Methyl]-4-Methyl-Thiazol-3-Ium-5-Yl]Valeric Acid
• Molecular Formula: C₁₉H₂₇Cl₂N₄O₃S
• Molecular Weight: 462.41
• CAS Registry Number: 81575-46-4
• SMILES: [S+]1=C[N](C(=C1CC[C@@H](N(CCCl)CCCl)CC(O)=O)C)CC2=CN=C(NC2=O)C
• InChI: 1S/C19H26Cl2N4O3S/c1-13-17(4-3-16(9-18(26)27)24(7-5-20)8-6-21)29-12-25(13)11-15-10-22-14(2)23-19(15)28/h10,12,16H,3-9,11H2,1-2H3,(H-,22,23,26,27,28)/p+1/t16-/m1/s1
• InChIKey: KLKBSADUICOGHD-MRXNPFEDSA-O