5'-(3,4-dibenzyloxybenzyl-d(tgggag)-3'-phosphate, 1-hydroxy-3,6,9,12,15-pentaoxaheptadecan-17-yl ester

Structural Information

Molecular Formula

C₉₃H₁₁₇N₂₇O₄₅P₆

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(=O)(O)OCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C93H117N27O45P6/c1-49-33-115(93(127)114-84(49)122)67-27-55(61(154-67)37-145-34-52-12-13-53(146-35-50-8-4-2-5-9-50)54(26-52)147-36-51-10-6-3-7-11-51)161-167(130,131)149-40-64-58(30-70(157-64)118-46-103-75-81(118)107-90(96)111-86(75)124)164-170(136,137)152-42-66-60(32-72(159-66)120-48-105-77-83(120)109-92(98)113-88(77)126)165-171(138,139)153-41-65-59(31-71(158-65)119-47-104-76-82(119)108-91(97)112-87(76)125)163-169(134,135)151-39-63-57(28-68(155-63)116-44-101-73-78(94)99-43-100-79(73)116)162-168(132,133)150-38-62-56(29-69(156-62)117-45-102-74-80(117)106-89(95)110-85(74)123)160-166(128,129)148-25-24-144-23-22-143-21-20-142-19-18-141-17-16-140-15-14-121/h2-13,26,33,43-48,55-72,121H,14-25,27-32,34-42H2,1H3,(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H2,94,99,100)(H,114,122,127)(H3,95,106,110,123)(H3,96,107,111,124)(H3,97,108,112,125)(H3,98,109,113,126)/t55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68?,69+,70+,71+,72+/m0/s1

InChIKey

YCKBSFGIFQFREY-NTRZWHRFSA-N

Compound name

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

Related CIDs

• CID 16186536