Molecule ID: 137333834

IUPAC Name: S-[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]ethyl] 4-hydroxy-3-methoxybenzenecarbothioate

Description: The molecule is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis.

SMILES: COc1cc(C(=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)ccc1O

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

InChI: InChI=1S/C29H42N7O19P3S/c1-29(2,23(40)26(41)32-7-6-19(38)31-8-9-59-28(42)15-4-5-16(37)17(10-15)50-3)12-52-58(48,49)55-57(46,47)51-11-18-22(54-56(43,44)45)21(39)27(53-18)36-14-35-20-24(30)33-13-34-25(20)36/h4-5,10,13-14,18,21-23,27,37,39-40H,6-9,11-12H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 418.0 Ų
- LogP: -4.4