Molecule ID: 129626787

IUPAC Name: [(2R,3R,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is a conjugate base of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose.

SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@H]3O)O2)c(=O)nc1[O-]

SELFIES: [C][C][=C][N][Branch2][Branch1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O-1][C@H1][Branch1][C][O][C@H1][Ring1][O][O][O][Ring2][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1][O-1]

InChI: InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-2/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 266.0 Ų
- LogP: -4.9