Molecule ID: 86290192

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

Description: The molecule is a pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. It is a pyrimidine ribonucleoside 5'-monophosphate, a member of cytidines, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a lysidine and a cytidine 5'-monophosphate. It is a conjugate acid of a lysidine monophosphate(1-).

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)[nH]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][NH1][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,(H,23,24)(H2,17,18,19)(H2,25,26,27)/t8-,9+,11+,12+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 234.0 Ų
- LogP: -6.7