Molecule ID: 91825595

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-(trimethylazaniumyl)acetyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Description: The molecule is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N,N,N-trimethylglycyl-CoA.

SMILES: CC(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)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C

SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-3/t15-,19-,20-,21+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 400.0 Ų
- LogP: -5.9