Cas no 50676-82-9 (Adenosine, 5'-[hydrogen(2,4,6,6-tetrahydroxy-2,4,6-trioxido-3,5-dioxa-2,4,6-triphosphahex-1-yl)phosphonate](9CI))

Adenosine, 5'-[hydrogen(2,4,6,6-tetrahydroxy-2,4,6-trioxido-3,5-dioxa-2,4,6-triphosphahex-1-yl)phosphonate](9CI) structure
50676-82-9 structure
Product Name:Adenosine, 5'-[hydrogen(2,4,6,6-tetrahydroxy-2,4,6-trioxido-3,5-dioxa-2,4,6-triphosphahex-1-yl)phosphonate](9CI)
CAS No:50676-82-9
MF:C11H19N5O15P4
MW:585.18810582161
CID:374428
PubChem ID:6452238
Update Time:2025-04-19

Adenosine, 5'-[hydrogen(2,4,6,6-tetrahydroxy-2,4,6-trioxido-3,5-dioxa-2,4,6-triphosphahex-1-yl)phosphonate](9CI) Chemical and Physical Properties

Names and Identifiers

    • Adenosine, 5'-[hydrogen(2,4,6,6-tetrahydroxy-2,4,6-trioxido-3,5-dioxa-2,4,6-triphosphahex-1-yl)phosphonate](9CI)
    • [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
    • adenosine 5'-[hydrogen [[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]methyl]phosphonate]
    • 5'-O-{hydroxy[(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)oxy]phosphoryl}adenosine
    • Adenosine 5'-(hydrogen ((hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)methyl)phosphonate)
    • 50676-82-9
    • EINECS 256-707-1
    • NS00032121
    • Adenosine 5'-[hydrogen[[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]methyl]phosphonate]
    • DTXSID80198717
    • Inchi： 1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-34(24,25)31-35(26,27)30-33(22,23)4-32(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H,26,27)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
    • InChI Key： YBCREBUYVIOBIV-IOSLPCCCSA-N
    • SMILES： P(=O)(O)(OP(=O)(O)OP(CP(=O)(O)O)(=O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O

Computed Properties

  • Exact Mass: 584.982811
  • Monoisotopic Mass: 584.982811
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 19
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 10
  • Complexity: 968
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 3
  • XLogP3: nothing
  • Topological Polar Surface Area: 316

Experimental Properties

  • Density: 2.62
  • Boiling Point: 1036.5°C at 760 mmHg
  • Flash Point: 580.7°C
  • Refractive Index: 1.888
  • PSA: 355.67000
  • LogP: -0.81990

Adenosine, 5'-[hydrogen(2,4,6,6-tetrahydroxy-2,4,6-trioxido-3,5-dioxa-2,4,6-triphosphahex-1-yl)phosphonate](9CI) Related Literature

50676-82-9 (Adenosine, 5'-[hydrogen(2,4,6,6-tetrahydroxy-2,4,6-trioxido-3,5-dioxa-2,4,6-triphosphahex-1-yl)phosphonate](9CI)) Related Products

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