Cas no 111189-87-8 (Pyrimido[1,2-a]purin-10(3H)-one, 7-bromo-3-(2-deoxy-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-, (7R-trans)- (9CI))

Pyrimido[1,2-a]purin-10(3H)-one, 7-bromo-3-(2-deoxy-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-, (7R-trans)- (9CI) structure
111189-87-8 structure
Product Name:Pyrimido[1,2-a]purin-10(3H)-one, 7-bromo-3-(2-deoxy-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-, (7R-trans)- (9CI)
CAS No:111189-87-8
MF:C13H16BrN5O5
MW:402.20064163208
CID:1196810
PubChem ID:183206
Update Time:2024-03-01

Pyrimido[1,2-a]purin-10(3H)-one, 7-bromo-3-(2-deoxy-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-, (7R-trans)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • (7R,8S)-7-bromo-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-8-hydroxy-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
    • (7R,8S)-7-bromo-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
    • Pyrimido[1,2-a]purin-10(3H)-one, 7-bromo-3-(2-deoxy-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-, (7R-trans)- (9CI)
    • Inchi： 1S/C13H16BrN5O5/c14-5-2-15-13-17-10-9(12(23)19(13)11(5)22)16-4-18(10)8-1-6(21)7(3-20)24-8/h4-8,11,20-22H,1-3H2,(H,15,17)/t5-,6+,7-,8-,11+/m1/s1
    • InChI Key： PUAGWHJRLJMCLX-IUKDSNFXSA-N
    • SMILES： Br[C@@H]1CNC2=NC3=C(C(N2[C@H]1O)=O)N=CN3[C@H]1C[C@@H]([C@@H](CO)O1)O

Computed Properties

  • Exact Mass: 401.033481
  • Monoisotopic Mass: 401.033481
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 2
  • Complexity: 565
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 132
  • XLogP3: -1.1

Experimental Properties

  • Density: 2.34
  • Boiling Point: 782.5°C at 760 mmHg
  • Flash Point: 427.1°C
  • Refractive Index: 1.929

Pyrimido[1,2-a]purin-10(3H)-one, 7-bromo-3-(2-deoxy-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-, (7R-trans)- (9CI) Related Literature

Related Categories

111189-87-8 (Pyrimido[1,2-a]purin-10(3H)-one, 7-bromo-3-(2-deoxy-β-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydro-8-hydroxy-, (7R-trans)- (9CI)) Related Products

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