Cas no 110224-45-8 (Adenosine5'-(trihydrogen diphosphate), 2-[(3-aminopropyl)thio]- (9CI))

Adenosine5'-(trihydrogen diphosphate), 2-[(3-aminopropyl)thio]- (9CI) structure
110224-45-8 structure
Product Name:Adenosine5'-(trihydrogen diphosphate), 2-[(3-aminopropyl)thio]- (9CI)
CAS No:110224-45-8
MF:C13H22N6O10P2S
MW:516.360502719879
CID:150635
PubChem ID:194849
Update Time:2025-04-19

Adenosine5'-(trihydrogen diphosphate), 2-[(3-aminopropyl)thio]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Adenosine5'-(trihydrogen diphosphate), 2-[(3-aminopropyl)thio]- (9CI)
    • 2-((3-aminopropyl)thio)adenosine 5'-diphosphate
    • 2-((3-Aminopropyl)thio)adenosine-ADP
    • 2-[(3-aminopropyl)sulfanyl]adenosine 5'-(trihydrogen diphosphate)
    • 2-Apta-ADP
    • 2-((3-aminopropyl)thio)adenosine 5’-diphosphate
    • 2-[(3-aminopropyl)sulfanyl]adenosine diphosphate
    • ((2R,3S,4R,5R)-5-(6-Amino-2-((3-aminopropyl)thio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate
    • DTXSID00911546
    • [(2R,3S,4R,5R)-5-[6-amino-2-(3-aminopropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
    • 2-[(3-Aminopropyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine
    • 110224-45-8
    • Inchi： 1S/C13H22N6O10P2S/c14-2-1-3-32-13-17-10(15)7-11(18-13)19(5-16-7)12-9(21)8(20)6(28-12)4-27-31(25,26)29-30(22,23)24/h5-6,8-9,12,20-21H,1-4,14H2,(H,25,26)(H2,15,17,18)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1
    • InChI Key： GESRDRIVMAOVGE-WOUKDFQISA-N
    • SMILES： S(CCCN)C1N=C(C2=C(N=1)N(C=N2)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O1)O)O)N

Computed Properties

  • Exact Mass: 516.05956
  • Monoisotopic Mass: 516.059
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 10
  • Complexity: 737
  • 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: _6.6
  • Topological Polar Surface Area: 284?2

Experimental Properties

  • Density: 2.24
  • Boiling Point: 948.8°Cat760mmHg
  • Flash Point: 527.6°C
  • Refractive Index: 1.855
  • PSA: 258.62

Adenosine5'-(trihydrogen diphosphate), 2-[(3-aminopropyl)thio]- (9CI) Related Literature

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