Molecule ID: 44123408

IUPAC Name: [(2R,3R,4S,5R,6S)-3-acetamido-5-azaniumyl-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 monoanion of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine arising from deprotonation of the diphosphate and protonation of the amino function; major species at pH 7.3. It is a conjugate base of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine.

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@@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][C][N][C@@H1][Ring2][Ring1][P][O]

InChI: InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 293.0 Ų
- LogP: -6.6