Molecule ID: 90658820

IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c([O-])n1

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

InChI: InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/p-2/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 318.0 Ų
- LogP: -6.2