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Home> Hot Product Listed 5   > 5'-Thymidylic acid,3'-[5-[diethyl[4-(triethylammonio)butyl]ammonio]pentanoate], bis(inner salt)(9CI)
893738-30-2 structure

5'-Thymidylic acid,3'-[5-[diethyl[4-(triethylammonio)butyl]ammonio]pentanoate], bis(inner salt)(9CI)

Iupac Name:5-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CAS No.:893738-30-2
Molecular Weight:238.213
Molecular Formula:C15H13CLN7NAO5S2 (isomer)
Names and Identifiers
Synonyms

-(5-(diethyl(4-(triethylammonio)butyl)ammonio)pentanoate), dihydroxide,bis(inner salt), hydrate (1:4) [(2R,3S,5R)-3-[5-[diethyl-[4-(triethylazaniumyl)butyl]azaniumyl]pentanoyloxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate 5' AC1MI5TT LS-153793 -Thymidylic acid, 3'

Inchi
InChI=1S/C12H9F3N2/c13-12(14,15)10-4-1-8(2-5-10)9-3-6-11(16)17-7-9/h1-7H,(H2,16,17)
InChkey
ILBDUGQRPWLKIR-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C2=CN=C(C=C2)N)C(F)(F)F
Properties
Density
1.97
Boiling Point
°Cat760mmHg
Flash Point
183.4°C
Computational chemical data
  • Molecular Weight:238.213g/mol
  • Molecular Formula:C15H13CLN7NAO5S2
  • Compound Is Canonicalized:True
  • Exact Mass:238.072
  • Monoisotopic Mass:238.072
  • Complexity:247
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:38.9A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAQAAAADADBGhQ9sJJIEACg AjJnZACCgCkxAiAI2CA4ZJiIIOLAkZGEIAhgkALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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