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Home> Hot Product Listed 1   > 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-3-(phenylmethyl)-
174457-99-9 structure

1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-3-(phenylmethyl)-

Iupac Name:dibenzyl (2R)-2-aminobutanedioate;hydrochloride
CAS No.:174457-99-9
Molecular Weight:349.811
Molecular Formula:C8H13NO (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C18H19NO4.ClH/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;/h1-10,16H,11-13,19H2;1H/t16-;/m1./s1
InChkey
ILBZEWOOBCRRAP-PKLMIRHRSA-N
Canonical Smiles
C1=CC=C(C=C1)COC(=O)CC(C(=O)OCC2=CC=CC=C2)N.Cl
Computational chemical data
  • Molecular Weight:349.811g/mol
  • Molecular Formula:C8H13NO
  • Compound Is Canonicalized:True
  • Exact Mass:349.108
  • Monoisotopic Mass:349.108
  • Complexity:373
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:78.6A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCjhmAYwCIBABACI AiDSCAACAAAgAAAIiIGACIgKJjqAMRiDMAAm0AEIqAfDwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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