Molecule ID: 132282464

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

Description: The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is a conjugate base of an oscr#26-CoA.

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=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][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][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][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-1][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Branch2][O]

InChI: InChI=1S/C42H74N7O21P3S/c1-27-28(50)22-29(51)41(67-27)64-20-15-13-11-9-7-5-4-6-8-10-12-14-16-32(53)74-21-19-44-31(52)17-18-45-39(56)36(55)42(2,3)24-66-73(62,63)70-72(60,61)65-23-30-35(69-71(57,58)59)34(54)40(68-30)49-26-48-33-37(43)46-25-47-38(33)49/h25-30,34-36,40-41,50-51,54-55H,4-24H2,1-3H3,(H,44,52)(H,45,56)(H,60,61)(H,62,63)(H2,43,46,47)(H2,57,58,59)/p-4/t27-,28+,29+,30+,34+,35+,36-,40+,41+/m0/s1

Molecular Properties:
- Polar Surface Area: 459.0 Ų
- LogP: -0.9