Molecule ID: 132282078

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] (E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enethioate

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#21. It derives from an oscr#21. It is a conjugate acid of an oscr#21-CoA(4-).

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCC/C=C/C(=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][Ring2][O][C][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/C40H68N7O21P3S/c1-25-26(48)20-27(49)39(65-25)62-18-13-11-9-7-5-4-6-8-10-12-14-30(51)72-19-17-42-29(50)15-16-43-37(54)34(53)40(2,3)22-64-71(60,61)68-70(58,59)63-21-28-33(67-69(55,56)57)32(52)38(66-28)47-24-46-31-35(41)44-23-45-36(31)47/h12,14,23-28,32-34,38-39,48-49,52-53H,4-11,13,15-22H2,1-3H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/b14-12+/t25-,26+,27+,28+,32+,33+,34-,38+,39+/m0/s1

Molecular Properties:
- Polar Surface Area: 448.0 Ų
- LogP: -1.8