5'-(3,4-dibenzyloxybenzyl-d(tgggag)-3'-phosphorothioate, hydroxyethyl ester

Structural Information

Molecular Formula

C₈₃H₉₇N₂₇O₃₉P₆S

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCCO

InChI

InChI=1S/C83H97N27O39P6S/c1-39-23-105(83(117)104-74(39)112)57-17-45(51(138-57)27-129-24-42-12-13-43(130-25-40-8-4-2-5-9-40)44(16-42)131-26-41-10-6-3-7-11-41)144-150(118,119)133-29-53-47(19-59(140-53)107-35-92-64-70(107)96-79(85)100-75(64)113)147-152(122,123)135-31-55-49(21-61(142-55)109-37-94-66-72(109)98-81(87)102-77(66)115)148-153(124,125)136-30-54-48(20-60(141-54)108-36-93-65-71(108)97-80(86)101-76(65)114)146-151(120,121)134-28-52-46(18-58(139-52)106-34-91-63-68(84)89-33-90-69(63)106)145-154(126,127)137-32-56-50(149-155(128,156)132-15-14-111)22-62(143-56)110-38-95-67-73(110)99-82(88)103-78(67)116/h2-13,16,23,33-38,45-62,111H,14-15,17-22,24-32H2,1H3,(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,156)(H2,84,89,90)(H,104,112,117)(H3,85,96,100,113)(H3,86,97,101,114)(H3,87,98,102,115)(H3,88,99,103,116)/t45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58?,59+,60+,61+,62+,155?/m0/s1

InChIKey

JHFMHTBSWMRVOO-RFKKZRSGSA-N

Compound name

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(2-hydroxyethoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

Related CIDs

• CID 16186540