Cas no 113270-27-2 (Adenosine, 5'®P:5'''®P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O))

Adenosine, 5'®P:5'''®P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O) structure
113270-27-2 structure
Product Name:Adenosine, 5'®P:5'''®P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O)
CAS No:113270-27-2
MF:C20H28N10O17P4S2
MW:868.51816368103
CID:176977
PubChem ID:195002
Update Time:2025-04-19

Adenosine, 5'®P:5'''®P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O) Chemical and Physical Properties

Names and Identifiers

    • Adenosine, 5'&reg
    • P(1),P(4)-bis(5'-adenosyl)-1,4-dithiotetraphosphate
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl]oxy-hydroxy-phosphoryl] hydrogen phosphate
    • Badttp
    • P:5'''&reg
    • P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O)
    • P(1),P(4)-bis(5/'-adenosyl)-1,4-dithiotetraphosphate
    • 113270-27-2
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate
    • Adenosine, 5'®P:5'''®P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O)
    • Inchi： 1S/C20H28N10O17P4S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-50(39,52)46-48(35,36)45-49(37,38)47-51(40,53)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,52)(H,40,53)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,50?,51?/m1/s1
    • InChI Key： JIZRAGCAYQMDIX-BTSZXFKFSA-N
    • SMILES： S=P(O)(OP(=O)(O)OP(=O)(O)OP(O)(OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O)=S)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O

Computed Properties

  • Exact Mass: 868.00294
  • Monoisotopic Mass: 868.00257980g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 27
  • Heavy Atom Count: 53
  • Rotatable Bond Count: 14
  • Complexity: 1420
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -4.8
  • Topological Polar Surface Area: 464?2

Experimental Properties

  • PSA: 399.83

Adenosine, 5'®P:5'''®P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O) Related Literature

113270-27-2 (Adenosine, 5'®P:5'''®P'''-diester with [P(R),P'''(S)]-thiotetraphosphoricacid ([(HO)(HS)P(O)OP(O)(OH)]2O)) Related Products

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