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Home> Hot Product Listed T   > T6543488
68934-50-9 structure

T6543488

Iupac Name:2-hydroxy-4-methylsulfanylbutanoic acid;3-methyl-2-oxobutanoic acid;3-methyl-2-oxopentanoic acid;4-methyl-2-oxopentanoic acid;2-oxo-3-phenylpropanoic acid
CAS No.:68934-50-9
Molecular Weight:690.754
Molecular Formula:C16H19N3O2 (isomer)
Names and Identifiers
Synonyms

7-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione MCULE-7469803502 MOLPORT-009-543-253 Z384984544 ZINC40515567

Inchi
InChI=1S/C9H8O3.2C6H10O3.C5H10O3S.C5H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8/h1-5H,6H2,(H,11,12);2*4H,3H2,1-2H3,(H,8,9);4,6H,2-3H2,1H3,(H,7,8);3H,1-2H3,(H,7,8)
InChkey
GYVADCQLHHMYLW-UHFFFAOYSA-N
Canonical Smiles
CCC(C)C(=O)C(=O)O.CC(C)CC(=O)C(=O)O.CC(C)C(=O)C(=O)O.CSCCC(C(=O)O)O.C1=CC=C(C=C1)CC(=O)C(=O)O
Computational chemical data
  • Molecular Weight:690.754g/mol
  • Molecular Formula:C16H19N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:690.256
  • Monoisotopic Mass:690.256
  • Complexity:644
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:300A^2
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:5
  • CACTVS Substructure Key Fingerprint: AAADcfB4PABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQACAAADRSk2AKyCIAAAgiI AqDSCAICAAAgABAIiAFAAIgJMDKgFRCAYAAkgAAJiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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