Molecule ID: 136163229

IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-amino-7H-purin-9-ium-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

Description: The molecule is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.

SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)C[n+]1c[nH]c2c(N)ncnc21)Oc1ccccc1

SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][P@][=Branch1][C][=O][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][C][C][C][N+1][=C][NH1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H3,22,23,24,26,29)/p+1/t15-,16+,33+/m1/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 2.1