Cas no 70804-86-3 ([(2R,3R,4R,5R)-5-(6-amino-2-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid)

[(2R,3R,4R,5R)-5-(6-amino-2-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid structure
70804-86-3 structure
Product Name:[(2R,3R,4R,5R)-5-(6-amino-2-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid
CAS No:70804-86-3
MF:C12H18N5O7PS
MW:407.339381694794
CID:572430
PubChem ID:189761
Update Time:2025-04-19

[(2R,3R,4R,5R)-5-(6-amino-2-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid Chemical and Physical Properties

Names and Identifiers

    • [(2R,3R,4R,5R)-5-(6-amino-2-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid
    • poly(2'-ethylthioadenylic acid)
    • DTXSID10991076
    • 70804-86-3
    • [(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
    • 2-(Ethylsulfanyl)-9-(5-O-phosphonopentofuranosyl)-9H-purin-6-amine
    • CHEMBL3250743
    • Inchi： 1S/C12H18N5O7PS/c1-2-26-12-15-9(13)6-10(16-12)17(4-14-6)11-8(19)7(18)5(24-11)3-23-25(20,21)22/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,15,16)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
    • InChI Key： KSEHCVZYQVNMHL-IOSLPCCCSA-N
    • SMILES： S(CC)C1N=C(C2=C(N=1)N(C=N2)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)N

Computed Properties

  • Exact Mass: 407.06664
  • Monoisotopic Mass: 407.06645610g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 6
  • Complexity: 544
  • 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
  • XLogP3: -2.3
  • Topological Polar Surface Area: 211?2

Experimental Properties

  • PSA: 186.07

[(2R,3R,4R,5R)-5-(6-amino-2-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid Related Literature

70804-86-3 ([(2R,3R,4R,5R)-5-(6-amino-2-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid) Related Products

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