Molecule ID: 131708346

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

Description: The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylundecanoyl-CoA; major species at pH 7.3. It derives from a 3-methylundecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylundecanoyl-CoA.

SMILES: CCCCCCCCC(C)C(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][Branch1][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/C33H58N7O18P3S/c1-5-6-7-8-9-10-11-20(2)24(42)32(46)62-15-14-35-22(41)12-13-36-30(45)27(44)33(3,4)17-55-61(52,53)58-60(50,51)54-16-21-26(57-59(47,48)49)25(43)31(56-21)40-19-39-23-28(34)37-18-38-29(23)40/h18-21,24-27,31,42-44H,5-17H2,1-4H3,(H,35,41)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t20?,21-,24?,25-,26-,27+,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 421.0 Ų
- LogP: -1.6