Molecule ID: 132282501

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoylsulfanyl]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#38-CoA; major species at pH 7.3. It is a conjugate base of an oscr#38-CoA.

SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(=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][N][O][C][C][C][C][C][C][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][=C][O]

InChI: InChI=1S/C48H86N7O21P3S/c1-33-34(56)28-35(57)47(73-33)70-26-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-38(59)80-27-25-50-37(58)23-24-51-45(62)42(61)48(2,3)30-72-79(68,69)76-78(66,67)71-29-36-41(75-77(63,64)65)40(60)46(74-36)55-32-54-39-43(49)52-31-53-44(39)55/h31-36,40-42,46-47,56-57,60-61H,4-30H2,1-3H3,(H,50,58)(H,51,62)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t33-,34+,35+,36+,40+,41+,42-,46+,47+/m0/s1

Molecular Properties:
- Polar Surface Area: 459.0 Ų
- LogP: 2.4