3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester

(3R)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]pentanoic acid

Also Known As: Ddaaoe|3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester|Oxythiamine 3-(2,2-dichlorodiethyl)aminopropionate|(3R)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]pentanoic acid|5-(2-(3-Bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methylthiazolium|5-{(3R)-3-[Bis(2-chloroethyl)amino]-4-carboxybutyl}-3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium|5-{3-[Bis(2-chloroethyl)amino]-4-carboxybutyl}-3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium|Thiazolium, 5-(2-(3-bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methyl-

Molecular Formula	C19H27Cl2N4O3S+
Molecular Weight	461.1181 g/mol
LogP	2.33954
Topological Polar Surface Area	90.17 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	5
Rotatable Bonds	12
Exact Mass	461.1181
Monoisotopic Mass	461.1181
Heavy Atoms	29
Complexity	865.3794

Chemical Identifiers

CAS Number	81575-46-4
SMILES	CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CC[C@H](CC(=O)O)N(CCCl)CCCl