Molecule ID: 132282075

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] 12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodecanethioate

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#20. It derives from an oscr#20. It is a conjugate acid of an oscr#20-CoA(4-).

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=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][Branch2][Ring1][O][C][C][C][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][Branch1][O]

InChI: InChI=1S/C39H68N7O21P3S/c1-24-25(47)19-26(48)38(64-24)61-17-12-10-8-6-4-5-7-9-11-13-29(50)71-18-16-41-28(49)14-15-42-36(53)33(52)39(2,3)21-63-70(59,60)67-69(57,58)62-20-27-32(66-68(54,55)56)31(51)37(65-27)46-23-45-30-34(40)43-22-44-35(30)46/h22-27,31-33,37-38,47-48,51-52H,4-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/t24-,25+,26+,27+,31+,32+,33-,37+,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 448.0 Ų
- LogP: -2.2