Molecule ID: 25245420

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-[(3R)-dithiolan-3-yl]pentanoyl phosphate

Description: The molecule is a lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3. It is a conjugate base of a (R)-lipoyl-AMP.

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10-,11-,14-,15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 246.0 Ų
- LogP: -1.1