Molecule ID: 44124149

IUPAC Name: (2S)-2-amino-6-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-ylidene]amino]hexanoic acid

Description: The molecule is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is a L-lysine derivative, a member of cytidines and a non-proteinogenic L-alpha-amino acid.

SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=NCCCC[C@H](N)C(=O)O)[nH]1

SELFIES: [N][=C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][#C][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H,24,25)(H2,17,18,19)/t8-,9+,11+,12+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: -4.5