Molecule ID: 16126819

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

Description: The molecule is a cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has a role as a bacterial metabolite. It is a cytidine 5'-phosphate and a monocarboxylic acid. It derives from a phosphonoformic acid and a cytidine 5'-monophosphate. It is a conjugate acid of a CMP-5'-phosphonoformate(3-).

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][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C][Branch1][C][O][=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)/t4-,6-,7-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: -4.2