Molecule ID: 86290193

IUPAC Name: (2S)-6-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]-2-azaniumylhexanoate

Description: The molecule is an organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of a lysidine monophosphate.

SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=NCCCC[C@H](N)C(=O)O)[n-]1

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

InChI: InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H5,17,18,19,23,24,25,26,27)/p-1/t8-,9+,11+,12+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 245.0 Ų
- LogP: -5.0