Molecule ID: 70678873

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

Description: The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is a conjugate base of an UDP-N,N'-diacetylbacillosamine.

SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](N=C(C)[O-])[C@@H]1O

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

InChI: InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 295.0 Ų
- LogP: -6.3