Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,1,9-dihydro-8-[[(4-nitrophenyl)methyl]thio]-
179064-71-2 structure

6H-Purin-6-one,1,9-dihydro-8-[[(4-nitrophenyl)methyl]thio]-

Iupac Name:7-(2-hydroxyacetyl)-1,3-dimethylpurine-2,6-dione
CAS No.:179064-71-2
Molecular Weight:238.203
Molecular Formula:C20H30O7 (isomer)
Names and Identifiers
Synonyms

8-[(4-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-6-one ac1nr7yk DTXSID60412180 Hypoxanthine,8-[(p-nitrobenzyl)thio]- (8CI) NSC 211341 nsc211341 nsc-211341 ZINC17039871

Inchi
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)5(15)3-14/h4,14H,3H2,1-2H3
InChkey
NUMHQPCIIISQRN-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C(=O)CO
Properties
Density
1.58 g/cm3
Boiling Point
554°Cat760mmHg
Flash Point
332.3°C
Computational chemical data
  • Molecular Weight:238.203g/mol
  • Molecular Formula:C20H30O7
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:238.07
  • Monoisotopic Mass:238.07
  • Complexity:385
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.7A^2
  • Heavy Atom Count:17
  • 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: AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAACAAACAihlgYHsBcMEgCo AQdxdAKAgC0XEKABUAHoVECCWAhASCAUAIgIByLQAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
<