Molecule ID: 131708348

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxy-3-methylnonanoyl)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-methylnonanoyl-CoA; major species at pH 7.3. It derives from a 3-methylnonanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylnonanoyl-CoA.

SMILES: CCCCCCC(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][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/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t18?,19-,22?,23-,24-,25+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 421.0 Ų
- LogP: -2.7