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Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,1,7-dihydro-, radical ion(1+), conjugate monoacid (9CI)
871814-49-2 structure

6H-Purin-6-one,1,7-dihydro-, radical ion(1+), conjugate monoacid (9CI)

Iupac Name:4-(7-hydroxy-8-methoxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CAS No.:871814-49-2
Molecular Weight:335.363
Molecular Formula:C11H13N3 (isomer)
Names and Identifiers
Synonyms

6H-Purin-6-one, 1,7-dihydro-, radical ion(1+), conjugate monoacid (9CI)

Inchi
InChI=1S/C19H17N3O3/c1-11(2)18-21-16-14(8-9-15(23)17(16)25-3)19(24)22(18)13-6-4-12(10-20)5-7-13/h4-9,11,23H,1-3H3
InChkey
NRLBHPLWMGCODT-UHFFFAOYSA-N
Canonical Smiles
CC(C)C1=NC2=C(C=CC(=C2OC)O)C(=O)N1C3=CC=C(C=C3)C#N
Computational chemical data
  • Molecular Weight:335.363g/mol
  • Molecular Formula:C11H13N3
  • Compound Is Canonicalized:True
  • Exact Mass:335.127
  • Monoisotopic Mass:335.127
  • Complexity:586
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:85.9A^2
  • Heavy Atom Count:25
  • 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: AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADQyBmAIzxoMABgC4 BidydACiCAElIgAJiAE37MgPpjrG/ZuFcatmxBnL+c+63BPOKAABAgACUABQAAIEAASgAAAAAAAA AA==
 
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