Molecule ID: 25202847

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

Description: The molecule is conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP-ethanolamine.

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

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

InChI: InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 244.0 Ų
- LogP: -5.1