Molecule ID: 46878411

IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] phosphate

Description: The molecule is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a CDP-ribitol.

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

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

InChI: InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 297.0 Ų
- LogP: -6.7