Molecule ID: 70678952

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

Description: The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of carboxy and phosphate groups of CMP-N,N-diacetyllegionaminate; major species at pH 7.3. It is a conjugate base of a CMP-N,N-diacetyllegionaminic acid.

SMILES: CC([O-])=N[C@@H]([C@@H]1O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)[O-])[C@@H](C)O

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

InChI: InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 315.0 Ų
- LogP: -5.7