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

Structural Information

Molecular Formula

C₈₁H₉₃N₂₇O₃₈P₆S

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)O

InChI

InChI=1S/C81H93N27O38P6S/c1-37-21-103(81(114)102-72(37)109)55-15-43(49(135-55)25-127-22-40-12-13-41(128-23-38-8-4-2-5-9-38)42(14-40)129-24-39-10-6-3-7-11-39)141-147(115,116)130-27-51-45(17-57(137-51)105-33-90-62-68(105)94-77(83)98-73(62)110)144-149(119,120)132-29-53-47(19-59(139-53)107-35-92-64-70(107)96-79(85)100-75(64)112)145-150(121,122)133-28-52-46(18-58(138-52)106-34-91-63-69(106)95-78(84)99-74(63)111)143-148(117,118)131-26-50-44(16-56(136-50)104-32-89-61-66(82)87-31-88-67(61)104)142-151(123,124)134-30-54-48(146-152(125,126)153)20-60(140-54)108-36-93-65-71(108)97-80(86)101-76(65)113/h2-14,21,31-36,43-60H,15-20,22-30H2,1H3,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H2,82,87,88)(H,102,109,114)(H2,125,126,153)(H3,83,94,98,110)(H3,84,95,99,111)(H3,85,96,100,112)(H3,86,97,101,113)/t43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56?,57+,58+,59+,60+/m0/s1

InChIKey

LZQOJFSCRBILAA-ZVBXGGRTSA-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-dihydroxyphosphinothioyloxyoxolan-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 16186544