Molecule ID: 42609798

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

Description: The molecule is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a CTP.

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

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

InChI: InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 277.0 Ų
- LogP: -5.9