rimegepant sulfate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 5
Total Number of Articles : 14
PubChem 71586738
Molecular Formula

C56H64F4N12O13S

SMILES

C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.O.O.O.OS(=O)(=O)O

InChI

InChI=1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18-,22+,24-;;;;/m00..../s1

synonyms
  • Rimegepant sulfate
  • Nurtec ODT
  • Rimegepant sulfate [USAN]
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Properties
Property Value
MW 1221.2 g/mol
HBD 9
HBA 23
Rotatable Bond Count 8
Exact Mass 1220.43726396 g/mol
Monoisotopic Mass 1220.43726396 g/mol
Heavy Atom Count 86
Isotope Atom Count 0
Atom Stereo Count 6
Covalent Unit Count 6
Complexity 973
xlogp None
Topological Polar Surface Area 313