Molecule ID: 91826552

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

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-actinospectose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-actinospectose.

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

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

InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-13(6)23)14-12(22)11(21)9(31-14)5-29-34(25,26)33-35(27,28)32-15-10(20)8(19)3-7(2)30-15/h4,7,9-12,14-15,20-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,9-,10-,11-,12-,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 254.0 Ų
- LogP: -4.9