Cas no 116371-34-7 (5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid])

5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid] structure
116371-34-7 structure
Product Name:5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid]
CAS No:116371-34-7
MF:C21H29ClN10O18P4
MW:868.859205961227
CID:178896
PubChem ID:3081103
Update Time:2025-04-19

5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid] Chemical and Physical Properties

Names and Identifiers

    • [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxypho
    • 5'-Adenylic acid, 5'&reg
    • beta,beta'-monochloromethylene diadenosine 5',5'''-P(1),P(4)-tetraphosphate
    • 5'-Adenylic acid, 5'-P:5'''-P'-dianhydride with (chloromethylene)bis(phosphonic acid)
    • Appchcl-ppa
    • P:5'''&reg
    • P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid]
    • 116371-34-7
    • beta,beta/'-monochloromethylene diadenosine 5/',5/'/'/'-P(1),P(4)-tetraphosphate
    • [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]-chloromethyl]phosphonic acid
    • 5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid]
    • Inchi： 1S/C21H29ClN10O18P4/c22-21(51(36,37)38)52(39,40)49-14-8(48-20(13(14)35)32-6-30-10-16(24)26-4-28-18(10)32)2-46-54(43,44)50-53(41,42)45-1-7-11(33)12(34)19(47-7)31-5-29-9-15(23)25-3-27-17(9)31/h3-8,11-14,19-21,33-35H,1-2H2,(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)(H2,36,37,38)/t7-,8-,11-,12-,13-,14-,19-,20-,21?/m1/s1
    • InChI Key： WJVKFIBTKWVSPQ-GLYJMQRISA-N
    • SMILES： ClC(P(=O)(O)O)P(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](N3C=NC4C(N)=NC=NC3=4)O2)O)O)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2

Computed Properties

  • Exact Mass: 868.03037
  • Monoisotopic Mass: 868.0300298g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 26
  • Heavy Atom Count: 54
  • Rotatable Bond Count: 14
  • Complexity: 1550
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -7.7
  • Topological Polar Surface Area: 425?2

Experimental Properties

  • PSA: 424.74

5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid] Related Literature

116371-34-7 (5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid]) Related Products

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