Cas no 83208-25-7 (ara-CMP-dipalmitin)

ara-CMP-dipalmitin structure
ara-CMP-dipalmitin structure
Product Name:ara-CMP-dipalmitin
CAS No:83208-25-7
MF:C44H79N3NaO12P
MW:896.074506044388
CID:988624
Update Time:2023-11-18

ara-CMP-dipalmitin Chemical and Physical Properties

Names and Identifiers

    • ara-CMP-dipalmitin
    • Sodium 1-(5-O-{[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}pentofuranosyl)-4-imino-1,4-dihydropyrimidin-2-olate
    • CID 138402392
    • Inchi： 1S/C44H80N3O12P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)55-33-36(58-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-56-60(53,54)57-35-37-41(50)42(51)43(59-37)47-32-31-38(45)46-44(47)52;/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H2,45,46,52);/q;+1/p-1/t36-,37-,41-,42+,43-;/m1./s1
    • InChI Key： POWTWEXJCZXSGV-CGQIQFRJSA-M
    • SMILES： P(=O)(O)(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)OC[C@@H]1[C@H]([C@@H]([C@H](N2C(=NC(C=C2)=N)[O-])O1)O)O.[Na+]

Computed Properties

  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 61
  • Rotatable Bond Count: 40
  • Complexity: 1290
  • Topological Polar Surface Area: 221

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