nchembio805-comp5a

Molecular Formula: C₃₇H₄₄N₇O₂₁P₃S^-4

InChI: InChI=1/C37H48N7O21P3S/c1-18(45)11-20-12-19-5-4-6-21(46)26(19)29(50)27(20)22(47)13-25(49)69-10-9-39-24(48)7-8-40-35(53)32(52)37(2,3)15-62-68(59,60)65-67(57,58)61-14-23-31(64-66(54,55)56)30(51)36(63-23)44-17-43-28-33(38)41-16-42-34(28)44/h4-6,12,16-17,23,30-32,36,46,50-52H,7-11,13-15H2,1-3H3,(H,39,48)(H,40,53)(H,57,58)(H,59,60)(H2,38,41,42)(H2,54,55,56)/p-4/t23-,30-,31-,32-,36-/m1/s1/fC37H44N7O21P3S/h39-40H,38H2/q-4

InChIKey: InChIKey=BJQFQVZEKALKMF-WOAWPUFLDK
SMILES: CC(=O)CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)([O-])[O-])O

Names:
    nchembio805-comp5a
    (2S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-N-[2-[2-[3-[1,8-dihydroxy-3-(2-oxopropyl)naphthalen-2-yl]-3-oxo-propanoyl]sulfanylethylcarbamoyl]ethyl]-2-hydroxy-3,3-dimethyl-butanamide
    3-[1,8-Dihydroxy-3-(2-oxopropyl)-2-naphthyl]-3-oxopropanthioic acid S-Coenzyme A ester

Registries:
    PubChem CID 6857817
    PubChem ID 11538043