Molecule ID: 70680381

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxy-15-methylhexadecanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Description: The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisoheptadecanoyl-CoA. It is a long-chain fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisoheptadecanoyl-CoA.

SMILES: CC(C)CCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][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]

InChI: InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t26?,27-,31-,32-,33+,37-/m1/s1

Molecular Properties:
- Polar Surface Area: 421.0 Ų
- LogP: 0.3