Molecule ID: 54758643

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

Description: The molecule is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate base of a CDP-N,N-dimethylethanolamine.

SMILES: CN(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-1/t8-,10-,11-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: -4.1