Molecule ID: 46216142

IUPAC Name: sodium;(3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate

Description: The molecule is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It contains a dolutegravir(1-).

SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]

SELFIES: [C][C@@H1][C][C][O][C@H1][C][N][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][=Branch2].[Na+1]

InChI: InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: nan