Cas no 56878-15-0 (5'-Adenylic acid, 8-[(3-aminopropyl)amino]-)

5'-Adenylic acid, 8-[(3-aminopropyl)amino]- structure
56878-15-0 structure
Product Name:5'-Adenylic acid, 8-[(3-aminopropyl)amino]-
CAS No:56878-15-0
MF:C13H22N7O7P
MW:419.33024263382
CID:347590
PubChem ID:71444487
Update Time:2025-04-19

5'-Adenylic acid, 8-[(3-aminopropyl)amino]- Chemical and Physical Properties

Names and Identifiers

    • 5'-Adenylic acid, 8-[(3-aminopropyl)amino]-
    • [(2R,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
    • ((2R,3S,4R,5R)-5-(6-Amino-8-((3-aminopropyl)amino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate
    • 56878-15-0
    • 8-[(3-Aminopropyl)amino]adenosine 5'-(dihydrogen phosphate)
    • {[(2R,3S,4R,5R)-5-{6-amino-8-[(3-aminopropyl)amino]-9H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
    • DTXSID80853258
    • Inchi: 1S/C13H22N7O7P/c14-2-1-3-16-13-19-7-10(15)17-5-18-11(7)20(13)12-9(22)8(21)6(27-12)4-26-28(23,24)25/h5-6,8-9,12,21-22H,1-4,14H2,(H,16,19)(H2,15,17,18)(H2,23,24,25)/t6-,8-,9-,12-/m1/s1
    • InChI Key: VTFFYINLPPNZSF-WOUKDFQISA-N
    • SMILES: P(=O)(O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C3=C(C(N)=NC=N3)N=C2NCCCN)O1)O)O

Computed Properties

  • Exact Mass: 419.13206
  • Monoisotopic Mass: 419.13183306g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 8
  • Complexity: 571
  • 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: -5.5
  • Topological Polar Surface Area: 224?2

Experimental Properties

  • PSA: 224.12
  • LogP: -1.39890
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