Cas no 53951-06-7 (Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate))

Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate) structure
53951-06-7 structure
Product Name:Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate)
CAS No:53951-06-7
MF:C10H18N5O19P5
MW:667.140826702118
CID:375447
PubChem ID:6452922
Update Time:2025-04-19

Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate) Chemical and Physical Properties

Names and Identifiers

    • Adenosine5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate) (9CI)
    • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate
    • adenosine 5'-triphosphate 3'-diphosphate
    • pppApp
    • Adenosine 5'-triphosphate 3'-diphosphate
    • Adenosine 3'-pyrophosphate 5'-triphosphate
    • Adenosine 3'-diphosphate 5'-triphosphate
    • Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate)
    • Pppapp
    • DTXSID00202244
    • 53951-06-7
    • C10H18N5O19P5
    • C10-H18-N5-O19-P5
    • ATP3'-pyrophosphate
    • SCHEMBL11413776
    • Adenosine 3'-pyrophosphate 5'-triphosphate
    • Inchi： 1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(31-38(25,26)32-35(17,18)19)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
    • InChI Key： BEZXPSZCIDIMAS-KQYNXXCUSA-N
    • SMILES： P(=O)(O)(OP(=O)(O)O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2

Computed Properties

  • Exact Mass: 666.92840835g/mol
  • Monoisotopic Mass: 666.92840835g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 23
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 12
  • Complexity: 1130
  • 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: -7.9
  • Topological Polar Surface Area: 372?2

Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate) Production Method

Production Method 1

Reaction Conditions
1.1R:S:DMF
1.2R:S:DMF, 30 s, rt; 45 min, rt; rt → 0°C
1.3R:mCPBA, S:H2O, 10 min, 0°C
1.4R:NH3, 30 min, rt
2.1C:37278-25-4, S:H2O, 3-48 h, 37°C
3.1R:
4.1R:R:S:DMF, 15 min, rt; rt → 0°C
4.2R:mCPBA, 10 min, 0°C
4.3R:DBU, 30 min, rt
5.1R:HClO4, S:H2O, 1 h, rt, pH 3
5.2R:NaClO4, S:Me2CO, -20°C
Reference
Four Phosphates at One Blow: Access to Pentaphosphorylated Magic Spot Nucleotides and Their Analysis by Capillary Electrophoresis
By Haas, Thomas M. et al, Journal of Organic Chemistry, 2020, 85(22), 14496-14506

Production Method 2

Reaction Conditions
1.1
Reference
Adenosine polyphosphate
By Furuya, Akira and Sato, Akira, Jpn. Kokai Tokkyo Koho, From Jpn. Kokai Tokkyo Koho, 52148689, 10 Dec 1977, 52148689, 10 Dec 1977

Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate) Raw materials

Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate) Preparation Products

Adenosine 5'-(tetrahydrogen triphosphate), 3'-(trihydrogen diphosphate) Related Literature

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