nchembio805-comp5b

Molecular Formula: C₃₇H₄₄N₇O₂₁P₃S^-4

InChI: InChI=1/C37H48N7O21P3S/c1-18-11-19-5-4-6-21(46)27(19)29(50)26(18)22(47)12-20(45)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/h4-6,11,16-17,23,30-32,36,46,50-52H,7-10,12-15H2,1-3H3,(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=PFSHALQSBJHFDW-WOAWPUFLDO
SMILES: CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)CC(=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-comp5b
    (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-[5-(1,8-dihydroxy-3-methyl-naphthalen-2-yl)-3,5-dioxo-pentanoyl]sulfanylethylcarbamoyl]ethyl]-2-hydroxy-3,3-dimethyl-butanamide
    5-(1,8-Dihydroxy-3-methyl-2-naphthyl)-3,5-dioxopentanthioic acid S-Coenzyme A ester

Registries:
    PubChem CID 6857815
    PubChem ID 11538042