Molecule ID: 57339184

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[2-[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Description: The molecule is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is a conjugate base of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA.

SMILES: CC1=CC(=O)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C1(C)C

SELFIES: [C][C][=C][C][=Branch1][C][=O][C@H1][Branch2][#Branch1][Branch2][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][C][Ring2][Branch1][=Branch2][Branch1][C][C][C]

InChI: InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 417.0 Ų
- LogP: -4.9