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Home> Encyclopedia > Hot Product Listed 5   > 5'-Thymidylic acid,3'-[5-[diethyl[4-(triethylammonio)butyl]ammonio]pentanoate], bis(inner salt)(9CI)
659729-62-1 structure

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

Iupac Name:8-hydroxy-1H-quinoxalin-2-one
CAS No.:659729-62-1
Molecular Weight:162.148
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/C8H6N2O2/c11-6-3-1-2-5-8(6)10-7(12)4-9-5/h1-4,11H,(H,10,12)
InChkey
GTILVJOSRGCKTG-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(C(=C1)O)NC(=O)C=N2
Properties
Density
1.97
Boiling Point
°Cat760mmHg
Flash Point
183.4°C
Computational chemical data
  • Molecular Weight:162.148g/mol
  • Molecular Formula:C15H13CLN7NAO5S2
  • Compound Is Canonicalized:True
  • Exact Mass:162.043
  • Monoisotopic Mass:162.043
  • Complexity:227
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:61.7A^2
  • Heavy Atom Count:12
  • 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: AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAACAzBkAQwxoLAAgCo ADVzVACCAAAhIgAIiAAHfIgKZiLSkZOUcAhm1BnY2AeQUAEAAAAAAgAAECAAAAAEAAAgQAAAAAAA AA==
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