Molecule ID: 86583430

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

Description: The molecule is a 3-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3 It is a 3-methyl fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.

SMILES: CCCCCCCCC(C)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][C][C][C][C][C][C][C][Branch1][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]

InChI: InChI=1S/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 400.0 Ų
- LogP: -0.9