Molecule ID: 56832906

IUPAC Name: [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Description: The molecule is an organic triphosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a triphosphate group. It is the active metabolite of remdesivir. It has a role as a drug metabolite, an antiviral drug and an anticoronaviral agent. It is a C-nucleoside, an aromatic amine, a nitrile, a pyrrolotriazine and an organic triphosphate. It derives from a GS-441524.

SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

SELFIES: [N][#C][C@@][Branch1][P][C][=C][C][=C][C][Branch1][C][N][=N][C][=N][N][Ring1][#Branch2][Ring1][#Branch1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]

InChI: InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 290.0 Ų
- LogP: -5.3