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Home> Hot Product Listed T   > T6777786
726153-21-5 structure

T6777786

Iupac Name:2-(1-butyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetic acid
CAS No.:726153-21-5
Molecular Weight:295.295
Molecular Formula:C26H30N4O2 (isomer)
Names and Identifiers
Synonyms

1056675-00-3 AKOS034608121 MCULE-9582113658 methyl 4-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)piperidine-1-carboxylate MOLPORT-009-098-947 SCHEMBL4009460 Z820132966 ZINC58195548

Inchi
InChI=1S/C13H17N3O5/c1-3-4-5-16-10-9(12(20)15(2)13(16)21)7(6-8(17)18)11(19)14-10/h7H,3-6H2,1-2H3,(H,14,19)(H,17,18)
InChkey
XBWXLGKVOUZYKI-UHFFFAOYSA-N
Canonical Smiles
CCCCN1C2=C(C(C(=O)N2)CC(=O)O)C(=O)N(C1=O)C
Computational chemical data
  • Molecular Weight:295.295g/mol
  • Molecular Formula:C26H30N4O2
  • Compound Is Canonicalized:True
  • Exact Mass:295.117
  • Monoisotopic Mass:295.117
  • Complexity:554
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:107A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzOAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAFgAAAAAHgAQCAAADQDBgAQDCAPAAgCI AgHQWACAAAAgAAAAAAEIAEiAABIAgAAEQAAMlyIAAEC/FwIKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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