Molecule ID: 119058163

IUPAC Name: [(3R)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate

Description: The molecule is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-butyryl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-butyryl-4'-phosphopantetheine.

SMILES: CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)O

SELFIES: [C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/p-2/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: -1.3