Molecule ID: 132282118

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-oxopentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

Description: The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of bkos#9-CoA; major species at pH 7.3. It is a conjugate base of a bkos#9-CoA.

SMILES: C[C@@H]1O[C@@H](OCCC(=O)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-])[C@H](O)C[C@H]1O

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

InChI: InChI=1S/C32H52N7O22P3S/c1-16-18(41)11-19(42)31(58-16)55-8-5-17(40)10-22(44)65-9-7-34-21(43)4-6-35-29(47)26(46)32(2,3)13-57-64(53,54)61-63(51,52)56-12-20-25(60-62(48,49)50)24(45)30(59-20)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,18-20,24-26,30-31,41-42,45-46H,4-13H2,1-3H3,(H,34,43)(H,35,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t16-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 476.0 Ų
- LogP: -7.0