Molecule ID: 129626731

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

Description: The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyheptadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyheptadecanoyl-CoA.

SMILES: CCCCCCCCCCCCCCCC(O)C(=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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][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/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(46)37(51)67-21-20-40-28(47)18-19-41-35(50)32(49)38(2,3)23-60-66(57,58)63-65(55,56)59-22-27-31(62-64(52,53)54)30(48)36(61-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,46,48-49H,4-23H2,1-3H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t26?,27-,30-,31-,32+,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 421.0 Ų
- LogP: 1.2