Cas no 156119-61-8 (5'-Adenylic acid, 2-(2-propynylthio)-)

5'-Adenylic acid, 2-(2-propynylthio)- structure
156119-61-8 structure
Product Name:5'-Adenylic acid, 2-(2-propynylthio)-
CAS No:156119-61-8
MF:C13H16N5O7PS
MW:417.334201812744
CID:1331655
Update Time:2024-08-18

5'-Adenylic acid, 2-(2-propynylthio)- Chemical and Physical Properties

Names and Identifiers

    • 5'-Adenylic acid, 2-(2-propynylthio)-
    • 5'-Adenylic acid, 2-(2-propyn-1-ylthio)-
    • Inchi： 1S/C13H16N5O7PS/c1-2-3-27-13-16-10(14)7-11(17-13)18(5-15-7)12-9(20)8(19)6(25-12)4-24-26(21,22)23/h1,5-6,8-9,12,19-20H,3-4H2,(H2,14,16,17)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
    • InChI Key： AGCPJBKNYMCVLL-WOUKDFQISA-N
    • SMILES： P(OC[C@H]1O[C@@H](N2C3C(=C(N=C(SCC#C)N=3)N)N=C2)[C@H](O)[C@@H]1O)(O)(O)=O

Computed Properties

  • Exact Mass: 417.05098

Experimental Properties

  • Density: 1.97±0.1 g/cm3(Predicted)
  • Boiling Point: 846.1±75.0 °C(Predicted)
  • PSA: 186.07
  • pka: 1.86±0.10(Predicted)

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