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Home> Hot Product Listed 3   > 3-(5-ethyl-6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)alanine
55945-75-0 structure

3-(5-ethyl-6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)alanine

CAS No.:55945-75-0
Molecular Weight:530.65452
Molecular Formula:C12H10FN3 (isomer)
Names and Identifiers
Synonyms

2-amino-3-(5-ethyl-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid AC1NR21R NSC153733 NSC-153733 NSC153765 NSC-153765

Inchi
InChI=1/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14-
Canonical Smiles
CC1CC=CC2C3C(O3)(C(C4C2(C(=O)CCC(C(=O)C(=C1)C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
Isomers Smiles
CC/1C/C=C/C2C3C(O3)(C(C4C2(C(=O)CCC(C(=O)/C(=C1)/C)O)C(=O)NC4CC5=CNC6=
CC=CC=C65)C)C
Properties
Density
1.5
Refractive Index
1.638
Flash Point
144.1°C
Computational chemical data
  • Molecular Weight:530.65452g/mol
  • Molecular Formula:C12H10FN3
  • Exact Mass:530.278072
  • Monoisotopic Mass:530.278072
  • Complexity:1100
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:112
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:9
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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