Molecule ID: 45479523

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

Description: The molecule is an organophosphate oxoanion obtained by removal of three protons from CMP-5'-phosphonoformic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a CMP-5'-phosphonoformic acid.

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])C(=O)[O-])[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-1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C][Branch1][C][O-1][=N][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-3/t4-,6-,7-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -3.7