Molecule ID: 92136151

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Description: The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,3-epoxy-2,3-dihydrobenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,3-epoxy-2,3-dihydrobenzoyl-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)C1=CC=CC2OC12

SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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@@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][=C][C][=C][C][O][C][Ring1][#Branch1][Ring1][Ring1]

InChI: InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t15?,16-,19-,20?,21-,22+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 413.0 Ų
- LogP: -5.6