Molecule ID: 132282121

IUPAC Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanethioate

Description: The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#10. It is a conjugate acid of an oscr#10-CoA(4-).

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O

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

InChI: InChI=1S/C36H62N7O21P3S/c1-21-22(44)16-23(45)35(61-21)58-14-9-7-5-4-6-8-10-26(47)68-15-13-38-25(46)11-12-39-33(50)30(49)36(2,3)18-60-67(56,57)64-66(54,55)59-17-24-29(63-65(51,52)53)28(48)34(62-24)43-20-42-27-31(37)40-19-41-32(27)43/h19-24,28-30,34-35,44-45,48-49H,4-18H2,1-3H3,(H,38,46)(H,39,50)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/t21-,22+,23+,24+,28+,29+,30-,34+,35+/m0/s1

Molecular Properties:
- Polar Surface Area: 448.0 Ų
- LogP: -3.8