Adenylyl-(2'-5')-p-thioadenylyl-(2'-5')-adenylyl-(2'-5')-adenosine

Structural Information

Molecular Formula

C₄₀H₄₉N₂₀O₂₁P₃S

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=S)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)CO)O)O)O)O)O)N

InChI

InChI=1S/C40H49N20O21P3S/c41-29-17-33(49-5-45-29)57(9-53-17)37-25(66)21(62)14(76-37)2-72-82(67,68)80-27-23(64)16(78-39(27)59-11-55-19-31(43)47-7-51-35(19)59)4-74-84(71,85)81-28-24(65)15(77-40(28)60-12-56-20-32(44)48-8-52-36(20)60)3-73-83(69,70)79-26-22(63)13(1-61)75-38(26)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-66H,1-4H2,(H,67,68)(H,69,70)(H,71,85)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-,84?/m1/s1

InChIKey

LUMUHAVXGMTIHL-QXFQXOIWSA-N

Compound name

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

Related CIDs

• CID 501017