Cas no 111038-25-6 (1H-Purine-2,6-dione,8-amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-)

1H-Purine-2,6-dione,8-amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl- structure
111038-25-6 structure
Product Name:1H-Purine-2,6-dione,8-amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
CAS No:111038-25-6
MF:C10H15N5O4
MW:269.257201433182
CID:185696
PubChem ID:3066705
Update Time:2025-04-19

1H-Purine-2,6-dione,8-amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl- Chemical and Physical Properties

Names and Identifiers

    • 1H-Purine-2,6-dione,8-amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
    • 8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione
    • 8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
    • 1H-Purine-2,6-dione, 3,7-dihydro-8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethyl-
    • 3,7-Dihydro-8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione
    • 7-(2,3-Dihydroxypropyl)-8-aminotheophylline
    • 8-amino-7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    • BRN 5603332
    • DTXSID70911952
    • Oprea1_040711
    • 7-(2,3-Dihydroxypropyl)-8-imino-1,3-dimethyl-3,7,8,9-tetrahydro-1H-purine-2,6-dione
    • 111038-25-6
    • Inchi: 1S/C10H15N5O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)3-5(17)4-16/h5,16-17H,3-4H2,1-2H3,(H2,11,12)
    • InChI Key: GYPQWFJSLDOPMK-UHFFFAOYSA-N
    • SMILES: OC(CO)CN1C(N)=NC2=C1C(N(C)C(N2C)=O)=O

Computed Properties

  • Exact Mass: 269.11255
  • Monoisotopic Mass: 269.112
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 3
  • Complexity: 392
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _2.2
  • Topological Polar Surface Area: 125?2

Experimental Properties

  • Density: 1.7
  • Boiling Point: 623.7°Cat760mmHg
  • Flash Point: 331°C
  • Refractive Index: 1.735
  • PSA: 124.92
  • LogP: -2.70080
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