Molecule ID: 86583486

IUPAC Name: 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]hexadecanoic acid

Description: The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of a 2-carboxypalmitoyl-CoA(5-).

SMILES: CCCCCCCCCCCCCCC(C(=O)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][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]

InChI: InChI=1S/C38H66N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(36(50)51)37(52)68-20-19-40-27(46)17-18-41-34(49)31(48)38(2,3)22-61-67(58,59)64-66(56,57)60-21-26-30(63-65(53,54)55)29(47)35(62-26)45-24-44-28-32(39)42-23-43-33(28)45/h23-26,29-31,35,47-48H,4-22H2,1-3H3,(H,40,46)(H,41,49)(H,50,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/t25?,26-,29-,30-,31+,35-/m1/s1

Molecular Properties:
- Polar Surface Area: 426.0 Ų
- LogP: 1.5