Molecule ID: 50986209

IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Description: The molecule is an inositol phosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3. It is a conjugate base of a CDP-1L-myo-inositol.

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC3[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c([O-])n1

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

InChI: InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-2/t4-,6-,7?,8-,9+,10+,11+,12-,13?,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 318.0 Ų
- LogP: -7.4